2-bromo-5-[(3-iodophenyl)carbamoylamino]benzoic acid

C14H10BrIN2O3 — CID 115296659

IUPAC2-bromo-5-[(3-iodophenyl)carbamoylamino]benzoic acid
SMILESO=C(Nc1cccc(I)c1)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C14H10BrIN2O3/c15-12-5-4-10(7-11(12)13(19)20)18-14(21)17-9-3-1-2-8(16)6-9/h1-7H,(H,19,20)(H2,17,18,21)
InChIKeyAHPVHMBRCSCRAK-UHFFFAOYSA-N
MW461.05 g/mol
LogP4.40
Rot. Bonds3

About 2-bromo-5-[(3-iodophenyl)carbamoylamino]benzoic acid

2-bromo-5-[(3-iodophenyl)carbamoylamino]benzoic acid (PubChem CID 115296659) has the molecular formula C14H10BrIN2O3 and a molecular weight of 461.05 g/mol. Its IUPAC name is 2-bromo-5-[(3-iodophenyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[(3-iodophenyl)carbamoylamino]benzoic acid
PubChem CID115296659
Molecular FormulaC14H10BrIN2O3
Molecular Weight461.05 g/mol
Exact Mass459.89
IUPAC Name2-bromo-5-[(3-iodophenyl)carbamoylamino]benzoic acid
SMILESO=C(Nc1cccc(I)c1)Nc1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C14H10BrIN2O3/c15-12-5-4-10(7-11(12)13(19)20)18-14(21)17-9-3-1-2-8(16)6-9/h1-7H,(H,19,20)(H2,17,18,21)
InChIKeyAHPVHMBRCSCRAK-UHFFFAOYSA-N
XLogP4.40
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.05
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-5-[(3-iodophenyl)carbamoylamino]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

3-bromo-2-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 63549672
2-bromo-5-[(4-fluorophenyl)carbamoylamino]benzoic acid
CID 115295936
2-bromo-5-[(4-methylphenyl)carbamoylamino]benzoic acid
CID 115295945
3-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 61193019
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
2-bromo-5-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 113281201
2-bromo-5-(propylcarbamoylamino)benzoic acid
CID 115295944
2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid
CID 115295714
2-bromo-5-(dimethylcarbamoylamino)benzoic acid
CID 115295927
2-bromo-5-(prop-2-ynoylamino)benzoic acid
CID 115295796
3,6-dibromo-2-hydroxy-N-(3-iodophenyl)benzamide
CID 46214980
2-bromo-5-[(3-fluorobenzoyl)amino]benzoic acid
CID 115295681

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(3-iodophenyl)carbamoylamino]benzoic acid?
The IUPAC name of 2-bromo-5-[(3-iodophenyl)carbamoylamino]benzoic acid (CID 115296659) is 2-bromo-5-[(3-iodophenyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 2-bromo-5-[(3-iodophenyl)carbamoylamino]benzoic acid?
The canonical SMILES for 2-bromo-5-[(3-iodophenyl)carbamoylamino]benzoic acid is O=C(Nc1cccc(I)c1)Nc1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[(3-iodophenyl)carbamoylamino]benzoic acid?
The InChIKey is AHPVHMBRCSCRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrIN2O3/c15-12-5-4-10(7-11(12)13(19)20)18-14(21)17-9-3-1-2-8(16)6-9/h1-7H,(H,19,20)(H2,17,18,21).
What are the key properties of 2-bromo-5-[(3-iodophenyl)carbamoylamino]benzoic acid?
2-bromo-5-[(3-iodophenyl)carbamoylamino]benzoic acid has a molecular weight of 461.05 g/mol, XLogP of 4.40, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(3-iodophenyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 115296659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).