4-bromo-3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]benzoic acid

C12H8BrN3O4 — CID 107812438

IUPAC4-bromo-3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=O)c2c[nH]c(=O)cn2)c1
InChIInChI=1S/C12H8BrN3O4/c13-7-2-1-6(12(19)20)3-8(7)16-11(18)9-4-15-10(17)5-14-9/h1-5H,(H,15,17)(H,16,18)(H,19,20)
InChIKeyKZLVOVGVYFPWSU-UHFFFAOYSA-N
MW338.12 g/mol
LogP1.48
Rot. Bonds3

About 4-bromo-3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]benzoic acid

4-bromo-3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]benzoic acid (PubChem CID 107812438) has the molecular formula C12H8BrN3O4 and a molecular weight of 338.12 g/mol. Its IUPAC name is 4-bromo-3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]benzoic acid
PubChem CID107812438
Molecular FormulaC12H8BrN3O4
Molecular Weight338.12 g/mol
Exact Mass336.97
IUPAC Name4-bromo-3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]benzoic acid
SMILESO=C(O)c1ccc(Br)c(NC(=O)c2c[nH]c(=O)cn2)c1
InChIInChI=1S/C12H8BrN3O4/c13-7-2-1-6(12(19)20)3-8(7)16-11(18)9-4-15-10(17)5-14-9/h1-5H,(H,15,17)(H,16,18)(H,19,20)
InChIKeyKZLVOVGVYFPWSU-UHFFFAOYSA-N
XLogP1.48
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]benzoic acid
CID 60826073
4-bromo-3-(2H-triazole-4-carbonylamino)benzoic acid
CID 114003870
4-bromo-3-[(5-fluoropyridine-2-carbonyl)amino]benzoic acid
CID 107812529
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
4-bromo-3-[(4-bromo-1H-pyrrole-2-carbonyl)amino]benzoic acid
CID 107812319
N-(4-bromo-2-pyridinyl)-6-oxo-1H-pyrazine-3-carboxamide
CID 102674338
4-bromo-3-[(4-chlorobenzoyl)amino]benzoic acid
CID 107812538
4-bromo-3-[(3,5-dichlorobenzoyl)amino]benzoic acid
CID 107812540
N-(2-bromo-5-iodophenyl)-6-oxo-1H-pyridine-3-carboxamide
CID 113231003
N-(2-bromo-5-methylphenyl)-6-oxo-1H-pyridine-3-carboxamide
CID 82707211
N-(3,5-dichloro-2-hydroxyphenyl)-6-oxo-1H-pyrazine-3-carboxamide
CID 104625901
4-bromo-3-[(2-chloro-5-hydroxybenzoyl)amino]benzoic acid
CID 107812576

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 4-bromo-3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]benzoic acid (CID 107812438) is 4-bromo-3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 4-bromo-3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 4-bromo-3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]benzoic acid is O=C(O)c1ccc(Br)c(NC(=O)c2c[nH]c(=O)cn2)c1.
What is the InChIKey of 4-bromo-3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]benzoic acid?
The InChIKey is KZLVOVGVYFPWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O4/c13-7-2-1-6(12(19)20)3-8(7)16-11(18)9-4-15-10(17)5-14-9/h1-5H,(H,15,17)(H,16,18)(H,19,20).
What are the key properties of 4-bromo-3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]benzoic acid?
4-bromo-3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]benzoic acid has a molecular weight of 338.12 g/mol, XLogP of 1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(6-oxo-1H-pyrazine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 107812438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).