4-bromo-2-[(4-iodophenyl)carbamoylamino]benzoic acid

C14H10BrIN2O3 — CID 63548976

IUPAC4-bromo-2-[(4-iodophenyl)carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(I)cc1)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C14H10BrIN2O3/c15-8-1-6-11(13(19)20)12(7-8)18-14(21)17-10-4-2-9(16)3-5-10/h1-7H,(H,19,20)(H2,17,18,21)
InChIKeyVUQULZANRFMKPB-UHFFFAOYSA-N
MW461.05 g/mol
LogP4.40
Rot. Bonds3

About 4-bromo-2-[(4-iodophenyl)carbamoylamino]benzoic acid

4-bromo-2-[(4-iodophenyl)carbamoylamino]benzoic acid (PubChem CID 63548976) has the molecular formula C14H10BrIN2O3 and a molecular weight of 461.05 g/mol. Its IUPAC name is 4-bromo-2-[(4-iodophenyl)carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-bromo-2-[(4-iodophenyl)carbamoylamino]benzoic acid
PubChem CID63548976
Molecular FormulaC14H10BrIN2O3
Molecular Weight461.05 g/mol
Exact Mass459.89
IUPAC Name4-bromo-2-[(4-iodophenyl)carbamoylamino]benzoic acid
SMILESO=C(Nc1ccc(I)cc1)Nc1cc(Br)ccc1C(=O)O
InChIInChI=1S/C14H10BrIN2O3/c15-8-1-6-11(13(19)20)12(7-8)18-14(21)17-10-4-2-9(16)3-5-10/h1-7H,(H,19,20)(H2,17,18,21)
InChIKeyVUQULZANRFMKPB-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'}

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Related Compounds

2-[(4-iodophenyl)carbamoylamino]-5-methylbenzoic acid
CID 63549498
4-bromo-2-[(2-iodobenzoyl)amino]benzoic acid
CID 60916636
4-bromo-2-[[4-(2-ethylbutanoylamino)benzoyl]amino]benzoic acid
CID 17362944
4-bromo-2-[(5-bromo-2-hydroxybenzoyl)amino]benzoic acid
CID 107729310
2-[(3-bromophenyl)carbamoylamino]-4-fluorobenzoic acid
CID 61189999
4-bromo-2-[2-(carbamoylamino)ethylcarbamoylamino]benzoic acid
CID 83113089
4-bromo-2-(2,2-dimethylpropylcarbamoylamino)benzoic acid
CID 61207874
4-bromo-2-(methylamino)benzoic acid
CID 13384102
4-bromo-2-[(2,4-difluorobenzoyl)amino]benzoic acid
CID 60917051
4-bromo-2-[(1-methylcyclopentyl)carbamoylamino]benzoic acid
CID 64686873
4-bromo-2-[(2-fluoro-4-hydroxybenzoyl)amino]benzoic acid
CID 107674764
4-bromo-2-[(2-chloro-4-methylbenzoyl)amino]benzoic acid
CID 106860507

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-iodophenyl)carbamoylamino]benzoic acid?
The IUPAC name of 4-bromo-2-[(4-iodophenyl)carbamoylamino]benzoic acid (CID 63548976) is 4-bromo-2-[(4-iodophenyl)carbamoylamino]benzoic acid.
What is the SMILES notation for 4-bromo-2-[(4-iodophenyl)carbamoylamino]benzoic acid?
The canonical SMILES for 4-bromo-2-[(4-iodophenyl)carbamoylamino]benzoic acid is O=C(Nc1ccc(I)cc1)Nc1cc(Br)ccc1C(=O)O.
What is the InChIKey of 4-bromo-2-[(4-iodophenyl)carbamoylamino]benzoic acid?
The InChIKey is VUQULZANRFMKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrIN2O3/c15-8-1-6-11(13(19)20)12(7-8)18-14(21)17-10-4-2-9(16)3-5-10/h1-7H,(H,19,20)(H2,17,18,21).
What are the key properties of 4-bromo-2-[(4-iodophenyl)carbamoylamino]benzoic acid?
4-bromo-2-[(4-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 4-bromo-2-[(4-iodophenyl)carbamoylamino]benzoic acid is sourced from PubChem (CID 63548976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).