2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbenzoic acid

C15H11ClINO3 — CID 103218854

IUPAC2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C15H11ClINO3/c1-8-3-2-4-10(15(20)21)13(8)18-14(19)9-5-6-12(17)11(16)7-9/h2-7H,1H3,(H,18,19)(H,20,21)
InChIKeyPBALMQRCILIBSM-UHFFFAOYSA-N
MW415.61 g/mol
LogP4.20
Rot. Bonds3

About 2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbenzoic acid

2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbenzoic acid (PubChem CID 103218854) has the molecular formula C15H11ClINO3 and a molecular weight of 415.61 g/mol. Its IUPAC name is 2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbenzoic acid
PubChem CID103218854
Molecular FormulaC15H11ClINO3
Molecular Weight415.61 g/mol
Exact Mass414.95
IUPAC Name2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)c1ccc(I)c(Cl)c1
InChIInChI=1S/C15H11ClINO3/c1-8-3-2-4-10(15(20)21)13(8)18-14(19)9-5-6-12(17)11(16)7-9/h2-7H,1H3,(H,18,19)(H,20,21)
InChIKeyPBALMQRCILIBSM-UHFFFAOYSA-N
XLogP4.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbenzoic 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

N-(2-chloro-6-methylphenyl)-3-hydroxy-4-iodobenzamide
CID 104629237
N-(4-amino-2,6-dimethylphenyl)-3-chloro-4-iodobenzamide
CID 103218767
methyl 2-[(4-iodo-3-methylbenzoyl)amino]-3-methylbenzoate
CID 86888858
3-chloro-4-iodo-N-(2,4,6-triiodophenyl)benzamide
CID 103221386
2-[(3-chloro-4-methylbenzoyl)amino]benzoic acid
CID 63194782
3-chloro-2-[(3-chloro-4-hydroxybenzoyl)amino]benzoic acid
CID 107047518
N-(2-amino-6-chlorophenyl)-3-chloro-4-iodobenzamide
CID 103218725
N-(6-amino-2,3-dimethylphenyl)-3-chloro-4-iodobenzamide
CID 103218671
3-[(2-chloro-6-methylphenyl)carbamoyl]benzoic acid
CID 66254685
2-[(5-bromothiophene-3-carbonyl)amino]-3-methylbenzoic acid
CID 43358342
3-methyl-2-[(4-nitrobenzoyl)amino]benzoic acid
CID 2866795
3-chloro-2-[(2-methylbenzoyl)amino]benzoic acid
CID 23208226

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbenzoic acid?
The IUPAC name of 2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbenzoic acid (CID 103218854) is 2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1NC(=O)c1ccc(I)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbenzoic acid?
The InChIKey is PBALMQRCILIBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClINO3/c1-8-3-2-4-10(15(20)21)13(8)18-14(19)9-5-6-12(17)11(16)7-9/h2-7H,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbenzoic acid?
2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbenzoic acid has a molecular weight of 415.61 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 103218854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).