Standard Compound Records

Database Entry: cq_11304

2D-Structure

3D-Structure

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Basic Information

Name:3-METHOXYBENZAMIDE
Synonyms:3-METHOXYBENZAMIDE;3-methoxybenzamide
Molecular Weight:151.16256
Formula:C8H9NO2
CAS:
Isomeric SMILES:COc1cccc(c1)C(=O)N
Canonical SMILES:COc1cccc(c1)C(N)=O
InChI:InChI=1/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)
Experimental Water Solubility:
Predicted Water Solubility:1.82 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):0.01 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|3MB|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|3_methoxybenzamide|

NMR related

MMCD Experimental_NMR: expnmr_00785 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4161311,15,1377160.5N_AN_AN_A
2O11816,201111N_AN_AN_AN_A
3C1201711,7,8,91155.8N_AN_AN_A
4C3151216,17,455111.5N_AN_AN_A
5C4171415,19,1466135.0N_AN_AN_A
6C4191617,10,1888168.0N_AN_AN_A
7O107191010N_AN_AN_AN_A
8N181519,5,699N_AN_AN_AN_A
9C3141117,12,333120.0N_AN_AN_A
10C312914,13,122130.0N_AN_AN_A
11C3131016,12,244117.5N_AN_AN_A
12H7620N_AN_A3.73N_AN_AN_A
13H8620N_AN_A3.73N_AN_AN_A
14H9620N_AN_A3.73N_AN_AN_A
15H4415N_AN_A6.9N_AN_AN_A
16H5518N_AN_A7.85N_AN_AN_A
17H6518N_AN_A7.85N_AN_AN_A
18H3314N_AN_A7.51N_AN_AN_A
19H1112N_AN_A7.33N_AN_AN_A
20H2213N_AN_A7.02N_AN_AN_A

Mass Spectra related

C12N14 Mass data:151.063328538
C13N14 Mass data:159.090167241
C12N15 Mass data:152.060363431
C13N15 Mass data:160.087202134

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:pdb
Similar Structure:
Comments: