2-[(4-bromo-2-nitroanilino)methyl]pyridine-4-carboxylic acid

C13H10BrN3O4 — CID 114324427

IUPAC2-[(4-bromo-2-nitroanilino)methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CNc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H10BrN3O4/c14-9-1-2-11(12(6-9)17(20)21)16-7-10-5-8(13(18)19)3-4-15-10/h1-6,16H,7H2,(H,18,19)
InChIKeyIUFYVBFNJSNNQI-UHFFFAOYSA-N
MW352.14 g/mol
LogP3.06
Rot. Bonds5

About 2-[(4-bromo-2-nitroanilino)methyl]pyridine-4-carboxylic acid

2-[(4-bromo-2-nitroanilino)methyl]pyridine-4-carboxylic acid (PubChem CID 114324427) has the molecular formula C13H10BrN3O4 and a molecular weight of 352.14 g/mol. Its IUPAC name is 2-[(4-bromo-2-nitroanilino)methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-nitroanilino)methyl]pyridine-4-carboxylic acid
PubChem CID114324427
Molecular FormulaC13H10BrN3O4
Molecular Weight352.14 g/mol
Exact Mass350.99
IUPAC Name2-[(4-bromo-2-nitroanilino)methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CNc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H10BrN3O4/c14-9-1-2-11(12(6-9)17(20)21)16-7-10-5-8(13(18)19)3-4-15-10/h1-6,16H,7H2,(H,18,19)
InChIKeyIUFYVBFNJSNNQI-UHFFFAOYSA-N
XLogP3.06
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 53.06
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

2-[(5-bromo-2-carbamoylanilino)methyl]pyridine-4-carboxylic acid
CID 114901152
2-[(3-methyl-5-nitroanilino)methyl]pyridine-4-carboxylic acid
CID 115981126
2-[(3-bromo-4-cyano-2-fluoroanilino)methyl]pyridine-4-carboxylic acid
CID 107532911
2-(4-bromo-2-nitrophenoxy)pyridine-4-carboxylic acid
CID 65431452
3-(4-bromo-2-nitroanilino)-2,2-dimethylpropanamide
CID 103620231
2-[(2-carbamoyl-4-fluoroanilino)methyl]pyridine-4-carboxylic acid
CID 114324590
1-[2-(4-bromo-2-nitroanilino)ethyl]imidazole-4-carboxylic acid
CID 107498770
4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzoic acid
CID 106372970
N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline
CID 116650434
4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 14952985
4-[(4-bromo-2-nitrophenyl)methylamino]benzoic acid
CID 114385557
2-[[(2-amino-4-bromobenzoyl)amino]methyl]pyridine-4-carboxylic acid
CID 114324791

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-nitroanilino)methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(4-bromo-2-nitroanilino)methyl]pyridine-4-carboxylic acid (CID 114324427) is 2-[(4-bromo-2-nitroanilino)methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(4-bromo-2-nitroanilino)methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(4-bromo-2-nitroanilino)methyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(CNc2ccc(Br)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-bromo-2-nitroanilino)methyl]pyridine-4-carboxylic acid?
The InChIKey is IUFYVBFNJSNNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3O4/c14-9-1-2-11(12(6-9)17(20)21)16-7-10-5-8(13(18)19)3-4-15-10/h1-6,16H,7H2,(H,18,19).
What are the key properties of 2-[(4-bromo-2-nitroanilino)methyl]pyridine-4-carboxylic acid?
2-[(4-bromo-2-nitroanilino)methyl]pyridine-4-carboxylic acid has a molecular weight of 352.14 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-nitroanilino)methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 114324427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).