Standard Compound Records

Database Entry: cq_01068

2D-Structure

3D-Structure

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Basic Information

Name:Acrylamide;2-Propenamide
Synonyms:Acrylamide;2-Propenamide;4-02-00-01471 (Beilstein Handbook Reference);79-06-1;AAM;ACRYLAMIDE;AI3-04119;Acrylagel;Acrylamide [UN2074] [Poison];Acrylamide solution;Acrylamide solution (50% or less);Acrylic acid amide;Acrylic amide;Akrylamid [Czech];Amid kyseliny akrylove [Czech];Amresco Acryl-40;BRN 0605349;CCRIS 7;EINECS 201-173-7;Ethylenecarboxamide;HSDB 191;NSC 7785;Optimum;Propenamide;Propeneamide;Propenoic acid amide;RCRA waste no. U007;RCRA waste number U007;UN2074;Vinyl amide;acrylamide;prop-2-enamide;2-Propeneamide;Acrylamide Monome;Amide propenoic acid;Ethylene Carboxamide
Molecular Weight:71.0779
Formula:C3H5NO
CAS:79-06-1
Isomeric SMILES:C=CC(=O)N
Canonical SMILES:C=CC(=O)N
InChI:InChI=1/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)
Experimental Water Solubility:3.9E+005 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:120.71 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):-0.67 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.65 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C01659
PubChem SID:149545
PubChem CID:6579
ChemIDplus:000079061
CHEBI:28619
HMDB:
PDB Component ID:
MetaCyc ID:|ACRYLAMIDE|
UM-BBD ID:|c0149|
BMRB ID:

NMR related

MMCD Experimental_NMR: expnmr_00418 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1N7510,1,244N_AN_AN_AN_A
2C41087,6,933169.5N_AN_AN_A
3O641055N_AN_AN_AN_A
4C39710,8,522131.0N_AN_AN_A
5C2869,3,411129.0N_AN_AN_A
6H117N_AN_A7.16N_AN_AN_A
7H217N_AN_A7.16N_AN_AN_A
8H539N_AN_A6.48N_AN_AN_A
9H328N_AN_A6.17N_AN_AN_A
10H428N_AN_A5.71N_AN_AN_A

Mass Spectra related

C12N14 Mass data:71.0371137878
C13N14 Mass data:74.0471783012
C12N15 Mass data:72.034148681
C13N15 Mass data:75.0442131944

Miscellanea

Order_Status:DONE
Organism:aci; ana; ape; ava; baa; ban; bar; bat; bbr; bca; bce; bcz; bja; bme; bpa; bpe; btk; bur; cal; cjk; daga; dar; ddha; dkwa; dmgr; dsba; dyli; ecsi; egma; ehvu; esbi; ezma; lic; lil; lla; lpf; lpn; lpp; map; mbo; mlo; mpa; mtc; mtu; nfa; noc; nph; pae; pfo; plu; psb; psp; pst; rpa; rsp; sil; sma; sme; sso; syn; tfu; pe; aau; aav; aba; abo; ace; ajs; art; azo; bam; bch; bcn; bma; bpm; bps; bte; bxe; dame; dge; ecc; eci; ecp; fal; fra; gbe; gka; ko; lwe; mes; msm; mva; pcr; pde; pen; pna; pol; rde; reh; ret; reu; rha; rle; rme; rpb; rpc; rpd; rxy; sit; sru; sus; aful2234; aper56636; asp62977; avar240292; babo262698; bbac264462; bbro518; bfra295405; bjap224911; bmel359391; bpar519; bper520; bpse28450; bsui204722; bthe226186; cace1488; cdip1717; ceff196164; cglu196627-1; cglu196627; cjei306537; cpel335992; daro159087; dvul882; ecol83334-1; gvio251221; hhep235279; iloi283942; linn1642; lint189518; llac1360; lmon265669; lpne272624; lxyl281090; mkan190192; mlep1769; mlot381; mthe187420; mxan246197; nfar247156; ngon242231; nmen491; nmen65699; nmul323848; noce323261; npha348780; nsp103690; nwin323098; oihe182710; pacn267747; paer287; pmar59919; pmar74546; pmar74547; ppro298386; psp264201; ptor263820; reut264198; rsph272943; saur158878; saur282458; saur282459; save227882; sboy300268; scoe1902; sdys300267; selo1140; selo269084; sepi176280; sfle198214; smel382; spom246200; spyo160490; spyo186103; ssp1131-1; ssp1131; ssp84588; sthe292459; stok111955; tcru317025; tthe300852; tvol50339; vpar223926; vvul216895; ypes187410; ypes632; ypse273123; acr; ade; afm; ani; bbt; bra; bvi; dbmo; dcbr; dme; drm; gur; hne; jan; mfa; mmc; mmw; mpt; pau; pic; ppf; prw; rrs; sen; smd; spo; swi; tet; vei; xau
Location:Fridge C UW Box 2 E1
Isomer:
Salt:
Data Source:kegg;tair;biocyc;um-bbd
Similar Structure:
Comments: