Standard Compound Records

Database Entry: cq_08139

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:N-Cyclohexylformamide
Synonyms:N-Cyclohexylformamide;4-12-00-00038 (Beilstein Handbook Reference);766-93-8;AI3-16743;BRN 2040181;Cyclohexylformamide;FORMAMIDE, N-CYCLOHEXYL-;Formamidocyclohexane;NSC 76127;N-cyclohexylformamide;N-cyclohexylmethanamide
Molecular Weight:127.18422
Formula:C7H13NO
CAS:766-93-8
Isomeric SMILES:C1CCC(CC1)NC=O
Canonical SMILES:C1CCC(CC1)NC=O
InChI:InChI=1/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)
Experimental Water Solubility:
Predicted Water Solubility:1.53E+004 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):1.12 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C11519
PubChem SID:156370
PubChem CID:13017
ChemIDplus:000766938
CHEBI:17945
HMDB:
PDB Component ID:|CXF|
MetaCyc ID:|N-CYCLOHEXYLFORMAMIDE|
UM-BBD ID:|c0909|
BMRB ID:|N_cyclohexylformamide|

NMR related

MMCD Experimental_NMR: expnmr_00648 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1N15822,16,188N_AN_AN_AN_A
2C3221315,20,21,137746.0N_AN_A47.0
3C2201222,18,9,104433.8N_AN_A32.8
4C2181120,17,5,62222.9N_AN_A24.7
5C2171018,19,3,41128.0N_AN_A25.3
6C2191117,21,7,83222.9N_AN_A24.7
7C2211222,19,11,125433.8N_AN_A32.8
8C316915,14,266163.0N_AN_A160.5
9O1471699N_AN_AN_AN_A
10H13622N_AN_A3.54N_AN_AN_A
11H9520N_AN_A1.535N_AN_AN_A
12H10520N_AN_A1.785N_AN_AN_A
13H5418N_AN_A1.39N_AN_AN_A
14H6418N_AN_A1.49N_AN_AN_A
15H3317N_AN_A1.435N_AN_AN_A
16H4317N_AN_A1.465N_AN_AN_A
17H7419N_AN_A1.39N_AN_AN_A
18H8419N_AN_A1.49N_AN_AN_A
19H11521N_AN_A1.535N_AN_AN_A
20H12521N_AN_A1.785N_AN_AN_A
21H1115N_AN_A2.0N_AN_AN_A
22H2216N_AN_A8.1N_AN_AN_A

Mass Spectra related

C12N14 Mass data:127.099714045
C13N14 Mass data:134.123197909
C12N15 Mass data:128.096748938
C13N15 Mass data:135.120232802

Miscellanea

Order_Status:DONE
Organism:aae; aci; afu; atc; ath; atu; baa; ban; bar; bat; bba; bbr; bca; bce; bcl; bcz; bha; bhe; bja; blo; bma; bmb; bme; bms; bpa; bps; bsu; btk; cac; ccr; cef; cgb; cgl; cjk; cpe; ctc; cvi; daga; dame; dar; dbmo; dcbr; dcgr; dcin; ddha; ddi; ddpo; dfru; dkla; dkwa; dme; dmgr; dncr; dra; dsba; dsmi; dspd; dtni; dyli; e; a; eca; ecc; ece; ecj; eco; ecs; efa; fnu; ftu; gka; hit; hma; hsa; lac; lin; ljo; lmf; lmo; lpf; lpl; lpn; lpp; map; mbo; mlo; mma; mmu; mpa; mtc; mtu; nfa; nph; oih; pac; pfl; pha; plu; pmu; ppr; psb; psp; pst; pto; rba; reu; rno; rpa; rso; rsp; sac; sai; sam; sar; sas; sau; sav; sce; sco; sec; sep; ser; sfl; sfx; s; a; sil; sma; sme; son; spa; spb; spn; spr; spt; spz; sso; ssp; sth; stm; stt; sty; tbr; tcr; tde; tfu; tma; vch; vfi; vpa; vvu; vvy; xft; ype; ypk; ypm; yps; aau; abo; aha; ape; azo; bmf; bpm; bte; btl; bxe; chu; chy; cje; cjr; dcnb; dre; eba; eci; ecsv; emte; esja; espu; fal; fra; ftf; fth; gbe; gfo; hac; hch; hhe; hne; hpa; hpj; hpy; hso; hwa; ko; lic; lil; lma; lsl; lwe; mag; mav; mle; msm; mxa; osa; pae; pai; pat; pen; pfo; ppu; ptr; rde; reh; ret; rha; rle; rme; rru; sab; sbo; sdy; sph; spi; spj; spk; sru; ssc; ssn; tth; ttj; xla; ypa; ypn; afer243159; bpse28450; meta; ade; afm; ani; aor; apl; bay; bbt; bml; bmn; bmv; bov; bpd; bpl; bra; cbf; cbo; ccv; cfa; cha; cmi; dge; dpkn; dpyo; dsy; ecv; fps; ftw; gga; har; mbb; mms; mpt; msi; nmc; pap; pau; pic; rci; sao; sat; sen; sfv; shn; sit; spu; ssa; syr; syx; ypi
Location:Fridge C UW Box 6 B1
Isomer:
Salt:
Data Source:kegg;pdb;biocyc;um-bbd
Similar Structure:
Comments: