2-amino-3-methoxycarbonylbenzoic acid

C9H9NO4 — CID 2794812

IUPAC2-amino-3-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cccc(C(=O)O)c1N
InChIInChI=1S/C9H9NO4/c1-14-9(13)6-4-2-3-5(7(6)10)8(11)12/h2-4H,10H2,1H3,(H,11,12)
InChIKeyUXQCFHRNRAGKOY-UHFFFAOYSA-N
MW195.17 g/mol
LogP0.75
Rot. Bonds2

About 2-amino-3-methoxycarbonylbenzoic acid

2-amino-3-methoxycarbonylbenzoic acid (PubChem CID 2794812) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 2-amino-3-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name2-amino-3-methoxycarbonylbenzoic acid
PubChem CID2794812
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name2-amino-3-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1cccc(C(=O)O)c1N
InChIInChI=1S/C9H9NO4/c1-14-9(13)6-4-2-3-5(7(6)10)8(11)12/h2-4H,10H2,1H3,(H,11,12)
InChIKeyUXQCFHRNRAGKOY-UHFFFAOYSA-N
XLogP0.75
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-3-methoxycarbonylbenzoic 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

methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 2-amino-3-propanoylbenzoate
CID 134648415
2-aminobenzene-1,3-dicarboxylic acid;cobalt
CID 174944347
methyl 2-amino-3-(2-bromopropanoyl)benzoate
CID 134648420
methyl 2-amino-3-methylsulfanylbenzoate
CID 75481794
2-amino-3-(3-oxobutanoyl)benzoic acid
CID 154106250
2-amino-3-(2,6-dimethoxybenzoyl)benzoic acid
CID 67694082
3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460852
methyl 2-amino-3-(4-methoxybenzoyl)benzoate
CID 18694348
methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate
CID 170180022
4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid
CID 176889718
3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
CID 175198121

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methoxycarbonylbenzoic acid?
The IUPAC name of 2-amino-3-methoxycarbonylbenzoic acid (CID 2794812) is 2-amino-3-methoxycarbonylbenzoic acid.
What is the SMILES notation for 2-amino-3-methoxycarbonylbenzoic acid?
The canonical SMILES for 2-amino-3-methoxycarbonylbenzoic acid is COC(=O)c1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-methoxycarbonylbenzoic acid?
The InChIKey is UXQCFHRNRAGKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-14-9(13)6-4-2-3-5(7(6)10)8(11)12/h2-4H,10H2,1H3,(H,11,12).
What are the key properties of 2-amino-3-methoxycarbonylbenzoic acid?
2-amino-3-methoxycarbonylbenzoic acid has a molecular weight of 195.17 g/mol, XLogP of 0.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methoxycarbonylbenzoic acid is sourced from PubChem (CID 2794812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).