3-[(4-bromophenyl)carbamoyl]pyrazine-2-carboxylic acid

C12H8BrN3O3 — CID 739732

IUPAC3-[(4-bromophenyl)carbamoyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C12H8BrN3O3/c13-7-1-3-8(4-2-7)16-11(17)9-10(12(18)19)15-6-5-14-9/h1-6H,(H,16,17)(H,18,19)
InChIKeyCYRVLMAAJHPIPQ-UHFFFAOYSA-N
MW322.12 g/mol
LogP2.19
Rot. Bonds3

About 3-[(4-bromophenyl)carbamoyl]pyrazine-2-carboxylic acid

3-[(4-bromophenyl)carbamoyl]pyrazine-2-carboxylic acid (PubChem CID 739732) has the molecular formula C12H8BrN3O3 and a molecular weight of 322.12 g/mol. Its IUPAC name is 3-[(4-bromophenyl)carbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)carbamoyl]pyrazine-2-carboxylic acid
PubChem CID739732
Molecular FormulaC12H8BrN3O3
Molecular Weight322.12 g/mol
Exact Mass320.97
IUPAC Name3-[(4-bromophenyl)carbamoyl]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C12H8BrN3O3/c13-7-1-3-8(4-2-7)16-11(17)9-10(12(18)19)15-6-5-14-9/h1-6H,(H,16,17)(H,18,19)
InChIKeyCYRVLMAAJHPIPQ-UHFFFAOYSA-N
XLogP2.19
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)carbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(4-bromophenyl)carbamoyl]pyrazine-2-carboxylic acid (CID 739732) is 3-[(4-bromophenyl)carbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(4-bromophenyl)carbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(4-bromophenyl)carbamoyl]pyrazine-2-carboxylic acid is O=C(O)c1nccnc1C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)carbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is CYRVLMAAJHPIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O3/c13-7-1-3-8(4-2-7)16-11(17)9-10(12(18)19)15-6-5-14-9/h1-6H,(H,16,17)(H,18,19).
What are the key properties of 3-[(4-bromophenyl)carbamoyl]pyrazine-2-carboxylic acid?
3-[(4-bromophenyl)carbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 322.12 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)carbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 739732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).