6-(2-bromoanilino)-5-nitropyridine-3-carboxylic acid

C12H8BrN3O4 — CID 81437692

IUPAC6-(2-bromoanilino)-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Nc2ccccc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8BrN3O4/c13-8-3-1-2-4-9(8)15-11-10(16(19)20)5-7(6-14-11)12(17)18/h1-6H,(H,14,15)(H,17,18)
InChIKeyFPLCRBVCDVIVNS-UHFFFAOYSA-N
MW338.12 g/mol
LogP3.19
Rot. Bonds4

About 6-(2-bromoanilino)-5-nitropyridine-3-carboxylic acid

6-(2-bromoanilino)-5-nitropyridine-3-carboxylic acid (PubChem CID 81437692) has the molecular formula C12H8BrN3O4 and a molecular weight of 338.12 g/mol. Its IUPAC name is 6-(2-bromoanilino)-5-nitropyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-(2-bromoanilino)-5-nitropyridine-3-carboxylic acid
PubChem CID81437692
Molecular FormulaC12H8BrN3O4
Molecular Weight338.12 g/mol
Exact Mass336.97
IUPAC Name6-(2-bromoanilino)-5-nitropyridine-3-carboxylic acid
SMILESO=C(O)c1cnc(Nc2ccccc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8BrN3O4/c13-8-3-1-2-4-9(8)15-11-10(16(19)20)5-7(6-14-11)12(17)18/h1-6H,(H,14,15)(H,17,18)
InChIKeyFPLCRBVCDVIVNS-UHFFFAOYSA-N
XLogP3.19
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(2,5-difluoroanilino)-5-nitropyridine-3-carboxylic acid
CID 81441461
3-(2-bromoanilino)-4-nitrobenzoic acid
CID 82784705
6-(2,6-dichloroanilino)-5-nitropyridine-3-carboxylic acid
CID 81448213
6-(4-fluoro-2-iodoanilino)-5-nitropyridine-3-carboxylic acid
CID 81447500
6-(3-bromo-5-methylanilino)-5-nitropyridine-3-carboxylic acid
CID 107584155
6-hydrazinyl-5-nitropyridine-3-carboxylic acid
CID 82862825
6-(tert-butylamino)-5-nitropyridine-3-carboxylic acid
CID 80502721
6-(3-fluoro-5-methylanilino)-5-nitropyridine-3-carboxylic acid
CID 81446916
6-[(2-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442374
5-bromo-6-nitropyridine-3-carboxylic acid
CID 131190214
4-(2,6-dibromoanilino)-3-nitrobenzoic acid
CID 107600877
6-(2-aminoethylamino)-5-nitropyridine-3-carboxylic acid
CID 81437835

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromoanilino)-5-nitropyridine-3-carboxylic acid?
The IUPAC name of 6-(2-bromoanilino)-5-nitropyridine-3-carboxylic acid (CID 81437692) is 6-(2-bromoanilino)-5-nitropyridine-3-carboxylic acid.
What is the SMILES notation for 6-(2-bromoanilino)-5-nitropyridine-3-carboxylic acid?
The canonical SMILES for 6-(2-bromoanilino)-5-nitropyridine-3-carboxylic acid is O=C(O)c1cnc(Nc2ccccc2Br)c([N+](=O)[O-])c1.
What is the InChIKey of 6-(2-bromoanilino)-5-nitropyridine-3-carboxylic acid?
The InChIKey is FPLCRBVCDVIVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O4/c13-8-3-1-2-4-9(8)15-11-10(16(19)20)5-7(6-14-11)12(17)18/h1-6H,(H,14,15)(H,17,18).
What are the key properties of 6-(2-bromoanilino)-5-nitropyridine-3-carboxylic acid?
6-(2-bromoanilino)-5-nitropyridine-3-carboxylic acid has a molecular weight of 338.12 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromoanilino)-5-nitropyridine-3-carboxylic acid is sourced from PubChem (CID 81437692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).