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

C14H10BrIN2O3 — CID 63549672

IUPAC3-bromo-2-[(3-iodophenyl)carbamoylamino]benzoic acid
SMILESO=C(Nc1cccc(I)c1)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C14H10BrIN2O3/c15-11-6-2-5-10(13(19)20)12(11)18-14(21)17-9-4-1-3-8(16)7-9/h1-7H,(H,19,20)(H2,17,18,21)
InChIKeyGYZARPWPMXAGMN-UHFFFAOYSA-N
MW461.05 g/mol
LogP4.40
Rot. Bonds3

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

3-bromo-2-[(3-iodophenyl)carbamoylamino]benzoic acid (PubChem CID 63549672) has the molecular formula C14H10BrIN2O3 and a molecular weight of 461.05 g/mol. Its IUPAC name is 3-bromo-2-[(3-iodophenyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[(3-iodophenyl)carbamoylamino]benzoic acid
PubChem CID63549672
Molecular FormulaC14H10BrIN2O3
Molecular Weight461.05 g/mol
Exact Mass459.89
IUPAC Name3-bromo-2-[(3-iodophenyl)carbamoylamino]benzoic acid
SMILESO=C(Nc1cccc(I)c1)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C14H10BrIN2O3/c15-11-6-2-5-10(13(19)20)12(11)18-14(21)17-9-4-1-3-8(16)7-9/h1-7H,(H,19,20)(H2,17,18,21)
InChIKeyGYZARPWPMXAGMN-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 3-bromo-2-[(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

2-bromo-5-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 115296659
3-bromo-2-(pyridin-3-ylcarbamoylamino)benzoic acid
CID 63113086
3-bromo-2-[(4-chlorophenyl)carbamoylamino]benzoic acid
CID 63112769
3-bromo-2-[(4-fluorophenyl)carbamoylamino]benzoic acid
CID 63112803
3-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 61193019
3-chloro-2-[(3-chlorophenyl)carbamoylamino]benzoic acid
CID 107049046
3-bromo-2-(carbamothioylamino)benzoic acid
CID 169356004
3-bromo-2-(1,2,4-triazin-3-ylcarbamoylamino)benzoic acid
CID 114388639
3-bromo-2-[(2-methylcyclopropyl)carbamoylamino]benzoic acid
CID 63113628
3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid
CID 63112551
3-bromo-2-[(2-phenylacetyl)amino]benzoic acid
CID 63112938
3-bromo-2-(3-methylsulfonylpropylcarbamoylamino)benzoic acid
CID 63113661

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(3-iodophenyl)carbamoylamino]benzoic acid?
The IUPAC name of 3-bromo-2-[(3-iodophenyl)carbamoylamino]benzoic acid (CID 63549672) is 3-bromo-2-[(3-iodophenyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[(3-iodophenyl)carbamoylamino]benzoic acid?
The canonical SMILES for 3-bromo-2-[(3-iodophenyl)carbamoylamino]benzoic acid is O=C(Nc1cccc(I)c1)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-[(3-iodophenyl)carbamoylamino]benzoic acid?
The InChIKey is GYZARPWPMXAGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrIN2O3/c15-11-6-2-5-10(13(19)20)12(11)18-14(21)17-9-4-1-3-8(16)7-9/h1-7H,(H,19,20)(H2,17,18,21).
What are the key properties of 3-bromo-2-[(3-iodophenyl)carbamoylamino]benzoic acid?
3-bromo-2-[(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 3-bromo-2-[(3-iodophenyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 63549672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).