3-carbamoyl-2-methyl-5-nitrobenzoic acid

C9H8N2O5 — CID 66586686

IUPAC3-carbamoyl-2-methyl-5-nitrobenzoic acid
SMILESCc1c(C(N)=O)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C9H8N2O5/c1-4-6(8(10)12)2-5(11(15)16)3-7(4)9(13)14/h2-3H,1H3,(H2,10,12)(H,13,14)
InChIKeyKKYLKYJIBVHRBA-UHFFFAOYSA-N
MW224.17 g/mol
LogP0.70
Rot. Bonds3

About 3-carbamoyl-2-methyl-5-nitrobenzoic acid

3-carbamoyl-2-methyl-5-nitrobenzoic acid (PubChem CID 66586686) has the molecular formula C9H8N2O5 and a molecular weight of 224.17 g/mol. Its IUPAC name is 3-carbamoyl-2-methyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-carbamoyl-2-methyl-5-nitrobenzoic acid
PubChem CID66586686
Molecular FormulaC9H8N2O5
Molecular Weight224.17 g/mol
Exact Mass224.04
IUPAC Name3-carbamoyl-2-methyl-5-nitrobenzoic acid
SMILESCc1c(C(N)=O)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C9H8N2O5/c1-4-6(8(10)12)2-5(11(15)16)3-7(4)9(13)14/h2-3H,1H3,(H2,10,12)(H,13,14)
InChIKeyKKYLKYJIBVHRBA-UHFFFAOYSA-N
XLogP0.70
TPSA123.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-carbamoyl-2-methyl-5-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-2-methyl-5-nitrobenzamide
CID 19141
3-methyl-5-nitrophthalic acid
CID 18429286
2-hydroxy-3-methyl-5-nitrobenzoic acid
CID 12571275
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
2-cyano-3-methyl-5-nitrobenzamide
CID 171028348
2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
CID 154119897
2,5-dimethyl-3-nitrobenzamide
CID 119008464
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
3-amino-2-methoxy-5-nitrobenzoic acid
CID 131861934
2-(cyclopropylmethyl)-5-nitrobenzene-1,3-dicarboxamide
CID 175326898
2,3-dimethyl-7-nitroquinoxaline-5-carboxylic acid
CID 46707913
2-bromo-3-fluoro-5-nitrobenzamide
CID 130980263

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-2-methyl-5-nitrobenzoic acid?
The IUPAC name of 3-carbamoyl-2-methyl-5-nitrobenzoic acid (CID 66586686) is 3-carbamoyl-2-methyl-5-nitrobenzoic acid.
What is the SMILES notation for 3-carbamoyl-2-methyl-5-nitrobenzoic acid?
The canonical SMILES for 3-carbamoyl-2-methyl-5-nitrobenzoic acid is Cc1c(C(N)=O)cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 3-carbamoyl-2-methyl-5-nitrobenzoic acid?
The InChIKey is KKYLKYJIBVHRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O5/c1-4-6(8(10)12)2-5(11(15)16)3-7(4)9(13)14/h2-3H,1H3,(H2,10,12)(H,13,14).
What are the key properties of 3-carbamoyl-2-methyl-5-nitrobenzoic acid?
3-carbamoyl-2-methyl-5-nitrobenzoic acid has a molecular weight of 224.17 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-2-methyl-5-nitrobenzoic acid is sourced from PubChem (CID 66586686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).