2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid

C21H16BrN3O3 — CID 22626239

IUPAC2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(Br)ccc2-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H16BrN3O3/c22-13-7-10-16(15-3-1-2-4-17(15)21(27)28)18(11-13)20(26)25-14-8-5-12(6-9-14)19(23)24/h1-11H,(H3,23,24)(H,25,26)(H,27,28)
InChIKeyYCATURCOOHIGIV-UHFFFAOYSA-N
MW438.28 g/mol
LogP4.35
Rot. Bonds5

About 2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid

2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid (PubChem CID 22626239) has the molecular formula C21H16BrN3O3 and a molecular weight of 438.28 g/mol. Its IUPAC name is 2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
PubChem CID22626239
Molecular FormulaC21H16BrN3O3
Molecular Weight438.28 g/mol
Exact Mass437.04
IUPAC Name2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)c2cc(Br)ccc2-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H16BrN3O3/c22-13-7-10-16(15-3-1-2-4-17(15)21(27)28)18(11-13)20(26)25-14-8-5-12(6-9-14)19(23)24/h1-11H,(H3,23,24)(H,25,26)(H,27,28)
InChIKeyYCATURCOOHIGIV-UHFFFAOYSA-N
XLogP4.35
TPSA116.27 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 54.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid (CID 22626239) is 2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid is [H]/N=C(\N)c1ccc(NC(=O)c2cc(Br)ccc2-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid?
The InChIKey is YCATURCOOHIGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrN3O3/c22-13-7-10-16(15-3-1-2-4-17(15)21(27)28)18(11-13)20(26)25-14-8-5-12(6-9-14)19(23)24/h1-11H,(H3,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid?
2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid has a molecular weight of 438.28 g/mol, XLogP of 4.35, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 22626239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).