5-(3-bromo-4-iodoanilino)pyrazine-2-carboxylic acid

C11H7BrIN3O2 — CID 114262227

IUPAC5-(3-bromo-4-iodoanilino)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(Nc2ccc(I)c(Br)c2)cn1
InChIInChI=1S/C11H7BrIN3O2/c12-7-3-6(1-2-8(7)13)16-10-5-14-9(4-15-10)11(17)18/h1-5H,(H,15,16)(H,17,18)
InChIKeyACEUZIPSYCLXSR-UHFFFAOYSA-N
MW420.00 g/mol
LogP3.29
Rot. Bonds3

About 5-(3-bromo-4-iodoanilino)pyrazine-2-carboxylic acid

5-(3-bromo-4-iodoanilino)pyrazine-2-carboxylic acid (PubChem CID 114262227) has the molecular formula C11H7BrIN3O2 and a molecular weight of 420.00 g/mol. Its IUPAC name is 5-(3-bromo-4-iodoanilino)pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-bromo-4-iodoanilino)pyrazine-2-carboxylic acid
PubChem CID114262227
Molecular FormulaC11H7BrIN3O2
Molecular Weight420.00 g/mol
Exact Mass418.88
IUPAC Name5-(3-bromo-4-iodoanilino)pyrazine-2-carboxylic acid
SMILESO=C(O)c1cnc(Nc2ccc(I)c(Br)c2)cn1
InChIInChI=1S/C11H7BrIN3O2/c12-7-3-6(1-2-8(7)13)16-10-5-14-9(4-15-10)11(17)18/h1-5H,(H,15,16)(H,17,18)
InChIKeyACEUZIPSYCLXSR-UHFFFAOYSA-N
XLogP3.29
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.00
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,4-dicyanoanilino)pyrazine-2-carboxylic acid
CID 107791186
5-[4-fluoro-3-(trifluoromethyl)anilino]pyrazine-2-carboxylic acid
CID 107372340
5-[4-methyl-3-(trifluoromethyl)anilino]pyrazine-2-carboxylic acid
CID 107372402
5-(3-bromo-4-methylanilino)-N-cyclopropylpyrazine-2-carboxamide
CID 109271678
5-(4-bromo-2-chloroanilino)pyrazine-2-carboxylic acid
CID 107372315
5-(4-propylanilino)pyrazine-2-carboxylic acid
CID 107372323
5-(4-bromo-3-methylanilino)-N-tert-butylpyrazine-2-carboxamide
CID 109287309
5-anilino-N-hydroxypyrazine-2-carboxamide
CID 136970041
N-(3-bromo-4-methylphenyl)-5-(4-methylanilino)pyrazine-2-carboxamide
CID 109290143
5-[3-(methoxymethyl)anilino]pyrazine-2-carboxylic acid
CID 107372372
5-(2,4-dibromo-5-methoxyanilino)pyrazine-2-carboxylic acid
CID 107372598
5-(4-bromo-3-methylanilino)-N-(5-methyl-1,2-oxazol-3-yl)pyrazine-2-carboxamide
CID 109294407

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-iodoanilino)pyrazine-2-carboxylic acid?
The IUPAC name of 5-(3-bromo-4-iodoanilino)pyrazine-2-carboxylic acid (CID 114262227) is 5-(3-bromo-4-iodoanilino)pyrazine-2-carboxylic acid.
What is the SMILES notation for 5-(3-bromo-4-iodoanilino)pyrazine-2-carboxylic acid?
The canonical SMILES for 5-(3-bromo-4-iodoanilino)pyrazine-2-carboxylic acid is O=C(O)c1cnc(Nc2ccc(I)c(Br)c2)cn1.
What is the InChIKey of 5-(3-bromo-4-iodoanilino)pyrazine-2-carboxylic acid?
The InChIKey is ACEUZIPSYCLXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrIN3O2/c12-7-3-6(1-2-8(7)13)16-10-5-14-9(4-15-10)11(17)18/h1-5H,(H,15,16)(H,17,18).
What are the key properties of 5-(3-bromo-4-iodoanilino)pyrazine-2-carboxylic acid?
5-(3-bromo-4-iodoanilino)pyrazine-2-carboxylic acid has a molecular weight of 420.00 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-iodoanilino)pyrazine-2-carboxylic acid is sourced from PubChem (CID 114262227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).