2-amino-3-(2-carboxyethenyl)-5-chlorobenzoic acid

C10H8ClNO4 — CID 169460835

IUPAC2-amino-3-(2-carboxyethenyl)-5-chlorobenzoic acid
SMILESNc1c(C=CC(=O)O)cc(Cl)cc1C(=O)O
InChIInChI=1S/C10H8ClNO4/c11-6-3-5(1-2-8(13)14)9(12)7(4-6)10(15)16/h1-4H,12H2,(H,13,14)(H,15,16)
InChIKeyZBRNQXGNBXVBKZ-UHFFFAOYSA-N
MW241.63 g/mol
LogP1.72
Rot. Bonds3

About 2-amino-3-(2-carboxyethenyl)-5-chlorobenzoic acid

2-amino-3-(2-carboxyethenyl)-5-chlorobenzoic acid (PubChem CID 169460835) has the molecular formula C10H8ClNO4 and a molecular weight of 241.63 g/mol. Its IUPAC name is 2-amino-3-(2-carboxyethenyl)-5-chlorobenzoic acid.

Molecular Properties

Compound Name2-amino-3-(2-carboxyethenyl)-5-chlorobenzoic acid
PubChem CID169460835
Molecular FormulaC10H8ClNO4
Molecular Weight241.63 g/mol
Exact Mass241.01
IUPAC Name2-amino-3-(2-carboxyethenyl)-5-chlorobenzoic acid
SMILESNc1c(C=CC(=O)O)cc(Cl)cc1C(=O)O
InChIInChI=1S/C10H8ClNO4/c11-6-3-5(1-2-8(13)14)9(12)7(4-6)10(15)16/h1-4H,12H2,(H,13,14)(H,15,16)
InChIKeyZBRNQXGNBXVBKZ-UHFFFAOYSA-N
XLogP1.72
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.63
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-amino-3-(2-carboxyethenyl)-5-chlorobenzoic 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-(3-acetamidoprop-1-enyl)-2-amino-5-chlorobenzoic acid
CID 169466086
2-amino-5-chloro-3-iodobenzoic acid
CID 53441656
2-amino-5-chloro-3-cyanobenzoic acid
CID 72545064
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-(5-chloro-2-fluoro-3-methylphenyl)prop-2-enoic acid
CID 131239065
(E)-3-(3,5-dichlorophenyl)prop-2-enoic acid
CID 6442148
(Z)-3-[5-chloro-2-(2,3,6-trichlorophenyl)phenyl]prop-2-enoic acid
CID 134627731
2-amino-3-tert-butyl-5-chlorobenzoic acid
CID 142738161
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(E)-3-(5-chloro-2-methoxycarbonylphenyl)prop-2-enoic acid
CID 18424533
2-amino-5-chloro-3-(2-fluoroethyl)benzoic acid
CID 174573220

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2-carboxyethenyl)-5-chlorobenzoic acid?
The IUPAC name of 2-amino-3-(2-carboxyethenyl)-5-chlorobenzoic acid (CID 169460835) is 2-amino-3-(2-carboxyethenyl)-5-chlorobenzoic acid.
What is the SMILES notation for 2-amino-3-(2-carboxyethenyl)-5-chlorobenzoic acid?
The canonical SMILES for 2-amino-3-(2-carboxyethenyl)-5-chlorobenzoic acid is Nc1c(C=CC(=O)O)cc(Cl)cc1C(=O)O.
What is the InChIKey of 2-amino-3-(2-carboxyethenyl)-5-chlorobenzoic acid?
The InChIKey is ZBRNQXGNBXVBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO4/c11-6-3-5(1-2-8(13)14)9(12)7(4-6)10(15)16/h1-4H,12H2,(H,13,14)(H,15,16).
What are the key properties of 2-amino-3-(2-carboxyethenyl)-5-chlorobenzoic acid?
2-amino-3-(2-carboxyethenyl)-5-chlorobenzoic acid has a molecular weight of 241.63 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2-carboxyethenyl)-5-chlorobenzoic acid is sourced from PubChem (CID 169460835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).