3-amino-2-methyl-4-(oxocarbamoyl)benzoic acid

C9H8N2O4 — CID 89028194

IUPAC3-amino-2-methyl-4-(oxocarbamoyl)benzoic acid
SMILESCc1c(C(=O)O)ccc(C(=O)N=O)c1N
InChIInChI=1S/C9H8N2O4/c1-4-5(9(13)14)2-3-6(7(4)10)8(12)11-15/h2-3H,10H2,1H3,(H,13,14)
InChIKeyFSDHUMGDWUIQAG-UHFFFAOYSA-N
MW208.17 g/mol
LogP1.18
Rot. Bonds2

About 3-amino-2-methyl-4-(oxocarbamoyl)benzoic acid

3-amino-2-methyl-4-(oxocarbamoyl)benzoic acid (PubChem CID 89028194) has the molecular formula C9H8N2O4 and a molecular weight of 208.17 g/mol. Its IUPAC name is 3-amino-2-methyl-4-(oxocarbamoyl)benzoic acid.

Molecular Properties

Compound Name3-amino-2-methyl-4-(oxocarbamoyl)benzoic acid
PubChem CID89028194
Molecular FormulaC9H8N2O4
Molecular Weight208.17 g/mol
Exact Mass208.05
IUPAC Name3-amino-2-methyl-4-(oxocarbamoyl)benzoic acid
SMILESCc1c(C(=O)O)ccc(C(=O)N=O)c1N
InChIInChI=1S/C9H8N2O4/c1-4-5(9(13)14)2-3-6(7(4)10)8(12)11-15/h2-3H,10H2,1H3,(H,13,14)
InChIKeyFSDHUMGDWUIQAG-UHFFFAOYSA-N
XLogP1.18
TPSA109.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 158313107
3-amino-2-methyl-4-propanimidoylbenzoic acid
CID 129029068
2-amino-3-methyl-4-sulfanylbenzoic acid
CID 174249860
4-amino-3-(hydroxymethyl)-2-methylbenzoic acid
CID 70595646
2-amino-3,4,5-trimethylbenzoic acid
CID 22633906
4-carbamoyl-3-fluoro-2-methylbenzoic acid
CID 165441853
8-amino-2-methylquinoline-7-carboxylic acid
CID 62953271
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
2-amino-3-carboxy-6-methylphenolate
CID 54691710
3,4-dihydroxy-2-methylbenzoic acid
CID 10442073
2-ethyl-3-iodo-4-methyl-N-oxobenzamide
CID 88587754
1-amino-6-methylnaphthalene-2-carboxylic acid
CID 115022209

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-4-(oxocarbamoyl)benzoic acid?
The IUPAC name of 3-amino-2-methyl-4-(oxocarbamoyl)benzoic acid (CID 89028194) is 3-amino-2-methyl-4-(oxocarbamoyl)benzoic acid.
What is the SMILES notation for 3-amino-2-methyl-4-(oxocarbamoyl)benzoic acid?
The canonical SMILES for 3-amino-2-methyl-4-(oxocarbamoyl)benzoic acid is Cc1c(C(=O)O)ccc(C(=O)N=O)c1N.
What is the InChIKey of 3-amino-2-methyl-4-(oxocarbamoyl)benzoic acid?
The InChIKey is FSDHUMGDWUIQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4/c1-4-5(9(13)14)2-3-6(7(4)10)8(12)11-15/h2-3H,10H2,1H3,(H,13,14).
What are the key properties of 3-amino-2-methyl-4-(oxocarbamoyl)benzoic acid?
3-amino-2-methyl-4-(oxocarbamoyl)benzoic acid has a molecular weight of 208.17 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-4-(oxocarbamoyl)benzoic acid is sourced from PubChem (CID 89028194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).