Standard Compound Records

Database Entry: cq_10508

2D-Structure

3D-Structure

(Powered by ChemAxon Marvin)

Basic Information

Name:5-Acetamido-2-nitrobenzoic acid
Synonyms:5-Acetamido-2-nitrobenzoic acid;4368-83-6;5-Acetylamino-2-nitrobenzoic acid;Benzoic acid, 5-(acetylamino)-2-nitro-;EINECS 224-461-4;5-acetamido-2-nitro-benzoic acid
Molecular Weight:224.17022
Formula:C9H8N2O5
CAS:4368-83-6
Isomeric SMILES:CC(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O
Canonical SMILES:CC(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)O
InChI:InChI=1/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)
Experimental Water Solubility:
Predicted Water Solubility:0.02 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):4.80 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:655125
PubChem CID:78076
ChemIDplus:004368836
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:
BMRB ID:|5_acetylamino_2_nitrobenzoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00166 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C1242219,7,8,91122.9N_AN_AN_A
2C3161417,20,422127.5N_AN_AN_A
3C3171516,22,533124.0N_AN_AN_A
4C3181620,21,644121.0N_AN_AN_A
5C4201816,18,1466144.5N_AN_AN_A
6C4222017,21,2388144.5N_AN_AN_A
7C4211918,22,1577118.0N_AN_AN_A
8C4191724,14,1155169.0N_AN_AN_A
9C4151321,13,1099169.5N_AN_AN_A
10N141220,19,31010N_AN_AN_AN_A
11N232122,1,121111N_AN_AN_AN_A
12O131115,21313N_AN_AN_AN_A
13O11231515N_AN_AN_AN_A
14O119191212N_AN_AN_AN_A
15O108151413N_AN_AN_AN_A
16O1210231615N_AN_AN_AN_A
17H7724N_AN_A2.06N_AN_AN_A
18H8724N_AN_A2.06N_AN_AN_A
19H9724N_AN_A2.06N_AN_AN_A
20H4416N_AN_A8.24N_AN_AN_A
21H5517N_AN_A8.38N_AN_AN_A
22H6618N_AN_A8.77N_AN_AN_A
23H3314N_AN_A9.995N_AN_AN_A
24H2213N_AN_A12.8N_AN_AN_A

Mass Spectra related

C12N14 Mass data:224.043321378
C13N14 Mass data:233.073514918
C12N15 Mass data:226.037391164
C13N15 Mass data:235.067584704

Miscellanea

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