Standard Compound Records

Database Entry: cq_01770

2D-Structure

3D-Structure

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Basic Information

Name:3-Indoleacetonitrile;Indol-3-ylacetonitrile;Indole-3-acetonitrile;(Indole-3-yl)acetonitrile
Synonyms:3-Indoleacetonitrile;Indol-3-ylacetonitrile;Indole-3-acetonitrile;(Indole-3-yl)acetonitrile;1H-Indole-3-acetonitrile;3-(Cyanomethyl)indole;3-Indolacetonitrile;3-Indolylacetonitrile;5-22-03-00074 (Beilstein Handbook Reference);771-51-7;AI3-50105;Acetonitrile, 3-indolyl-;BRN 0125488;CCRIS 5807;EINECS 212-232-1;Indole-3-acetonitrile (8CI);Indoleacetonitrile;Indolylacetonitril;Indolylacetonitrile;NSC 523272;USAF CB-29;2-(1H-indol-3-yl)acetonitrile;2-(1H-indol-3-yl)ethanenitrile;indole-3-ylacetonitrile
Molecular Weight:156.18392
Formula:C10H8N2
CAS:771-51-7
Isomeric SMILES:C1=CC=C2C(=C1)C(=CN2)CC#N
Canonical SMILES:C1=CC=C2C(=C1)C(=CN2)CC#N
InChI:InChI=1/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
Experimental Water Solubility:
Predicted Water Solubility:1590 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.62 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02938
PubChem SID:212052
PubChem CID:351795
ChemIDplus:000771517
CHEBI:17566
HMDB:|HMDB06524|
PDB Component ID:
MetaCyc ID:|INDOLEYL-CPD|
UM-BBD ID:
BMRB ID:|3_indoleacetonitrile|

NMR related

MMCD Experimental_NMR: expnmr_00512 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3141313,16,411122.0N_AN_AN_A
2C3131214,15,322120.0N_AN_AN_A
3C3161514,18,633119.0N_AN_AN_A
4C3151413,17,544111.0N_AN_AN_A
5C3121119,11,277123.0N_AN_AN_A
6C2201910,19,7,85516.6N_AN_AN_A
7C410920,966118.0N_AN_AN_A
8C4181716,17,1999127.5N_AN_AN_A
9C4171615,18,111010136.5N_AN_AN_A
10C4191812,20,1888105.0N_AN_AN_A
11N98101111N_AN_AN_AN_A
12N111012,17,11212N_AN_AN_AN_A
13H7720N_AN_A3.98N_AN_AN_A
14H8720N_AN_A3.98N_AN_AN_A
15H4414N_AN_A6.97N_AN_AN_A
16H3313N_AN_A7.13N_AN_AN_A
17H6616N_AN_A7.58N_AN_AN_A
18H5515N_AN_A7.34N_AN_AN_A
19H2212N_AN_A7.19N_AN_AN_A
20H1111N_AN_A10.85N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB06524||

C12N14 Mass data:156.068748267
C13N14 Mass data:166.102296645
C12N15 Mass data:158.062818054
C13N15 Mass data:168.096366432

Miscellanea

Order_Status:DONE
Organism:aci; ath; bbr; bja; bur; cal; cel; cvi; dcbr; dcgr; ddha; dkla; dkwa; dmgr; dsba; dsmi; dspd; dyli; eath; ebna; ecsi; egma; egra; ehan; ehvu; elco; eles; elsa; emtr; eosa; epta; esbi; esof; estu; etae; evvi; ezma; hma; map; mma; neu; noc; par; pfl; pha; rpa; rso; sce; sil; sme; tcr; zmo; aau; aeh; bam; bch; bcn; bma; bpm; bps; bte; bxe; dame; dbmo; dncr; eci; ecsv; emte; esja; espu; fal; jan; ko; lma; mmr; msm; mva; net; osa; pat; pen; pfo; pol; rde; reh; ret; rfr; rha; rle; rme; rpb; rpc; rpd; rxy; sit; syf; tbr; bbro518; bcer226900; bjap224911; cvio243365; hmar272569; meta; mmaz192952; msme246196; neur228410; noce323261; nwin323098; parc259536; phal326442; reut264198; rpal258594; rrub269796; rsol305; rsph272943; selo1140; acr; afm; ani; aor; bbt; bra; cdf; ckl; daga; dcin; dfru; dme; har; mfa; mms; mpt; pap; pcr; pic; pmb; pmc; pme; pmf; pmg; pna; ppf; sfu; smd; swi; syr; syx; hsa
Location:Fridge C UW Box 3 F4
Isomer:
Salt:
Data Source:kegg;tair;biocyc;hmdb
Similar Structure:
Comments: