3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic acid

C10H11ClN2O3 — CID 57478924

IUPAC3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic acid
SMILESCNc1ccc(C(=O)O)cc1NC(=O)CCl
InChIInChI=1S/C10H11ClN2O3/c1-12-7-3-2-6(10(15)16)4-8(7)13-9(14)5-11/h2-4,12H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyBXOCKGRRIQCIMC-UHFFFAOYSA-N
MW242.66 g/mol
LogP1.60
Rot. Bonds4

About 3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic acid

3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic acid (PubChem CID 57478924) has the molecular formula C10H11ClN2O3 and a molecular weight of 242.66 g/mol. Its IUPAC name is 3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic acid.

Molecular Properties

Compound Name3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic acid
PubChem CID57478924
Molecular FormulaC10H11ClN2O3
Molecular Weight242.66 g/mol
Exact Mass242.05
IUPAC Name3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic acid
SMILESCNc1ccc(C(=O)O)cc1NC(=O)CCl
InChIInChI=1S/C10H11ClN2O3/c1-12-7-3-2-6(10(15)16)4-8(7)13-9(14)5-11/h2-4,12H,5H2,1H3,(H,13,14)(H,15,16)
InChIKeyBXOCKGRRIQCIMC-UHFFFAOYSA-N
XLogP1.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic 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

4-[(2-chloroacetyl)amino]-3-methoxybenzoic acid
CID 19099511
4-(methylamino)-3-(pentylamino)benzoic acid
CID 18929721
3,4-bis(3-methylbutanoylamino)benzoic acid
CID 5099816
3,4-diacetamidobenzoic acid
CID 2735923
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
methyl 4-(methylamino)-3-(propanoylamino)benzoate
CID 75176248
3-(5-chloropentanoylamino)-4-methylbenzoic acid
CID 43700873
ethane;3-ethenyl-4-(methylamino)benzoic acid
CID 145311632
ethane;4-(methylamino)-3-sulfanylbenzoic acid
CID 143465349
3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride
CID 67825046
3-chloro-4-[(2-hydroxyacetyl)amino]benzoic acid
CID 70643359
N-(2-acetamido-4-chlorophenyl)-2-chloroacetamide
CID 167791626

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic acid?
The IUPAC name of 3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic acid (CID 57478924) is 3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic acid.
What is the SMILES notation for 3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic acid?
The canonical SMILES for 3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic acid is CNc1ccc(C(=O)O)cc1NC(=O)CCl.
What is the InChIKey of 3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic acid?
The InChIKey is BXOCKGRRIQCIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O3/c1-12-7-3-2-6(10(15)16)4-8(7)13-9(14)5-11/h2-4,12H,5H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic acid?
3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic acid has a molecular weight of 242.66 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloroacetyl)amino]-4-(methylamino)benzoic acid is sourced from PubChem (CID 57478924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).