6-[(4-fluorophenyl)methylamino]-5-nitropyridine-2-carboxylic acid

C13H10FN3O4 — CID 114403481

IUPAC6-[(4-fluorophenyl)methylamino]-5-nitropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(NCc2ccc(F)cc2)n1
InChIInChI=1S/C13H10FN3O4/c14-9-3-1-8(2-4-9)7-15-12-11(17(20)21)6-5-10(16-12)13(18)19/h1-6H,7H2,(H,15,16)(H,18,19)
InChIKeyBWICAKQFLRMROI-UHFFFAOYSA-N
MW291.24 g/mol
LogP2.44
Rot. Bonds5

About 6-[(4-fluorophenyl)methylamino]-5-nitropyridine-2-carboxylic acid

6-[(4-fluorophenyl)methylamino]-5-nitropyridine-2-carboxylic acid (PubChem CID 114403481) has the molecular formula C13H10FN3O4 and a molecular weight of 291.24 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methylamino]-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methylamino]-5-nitropyridine-2-carboxylic acid
PubChem CID114403481
Molecular FormulaC13H10FN3O4
Molecular Weight291.24 g/mol
Exact Mass291.07
IUPAC Name6-[(4-fluorophenyl)methylamino]-5-nitropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(NCc2ccc(F)cc2)n1
InChIInChI=1S/C13H10FN3O4/c14-9-3-1-8(2-4-9)7-15-12-11(17(20)21)6-5-10(16-12)13(18)19/h1-6H,7H2,(H,15,16)(H,18,19)
InChIKeyBWICAKQFLRMROI-UHFFFAOYSA-N
XLogP2.44
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.24
LogP ≤ 52.44
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-(ethylamino)-5-nitropyridine-2-carboxylic acid
CID 114403392
N-[2-[[6-[(4-fluorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]ethyl]acetamide
CID 66934455
2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
CID 101423547
6-[(4,5-dimethylthiophen-2-yl)methylamino]-5-nitropyridine-2-carboxylic acid
CID 114404236
6-(4-ethylanilino)-5-nitropyridine-2-carboxylic acid
CID 114403497
5-nitro-6-(octylamino)pyridine-2-carboxylic acid
CID 114404374
5-nitro-6-[2-(2,2,2-trifluoroethoxy)ethylamino]pyridine-2-carboxylic acid
CID 114404148
6-(2-morpholin-4-ylethylamino)-5-nitropyridine-2-carboxylic acid
CID 114403496
6-(2-imidazol-1-ylethylamino)-5-nitropyridine-2-carboxylic acid
CID 114403816
6-(difluoromethyl)-5-nitropyridine-2-carboxylic acid
CID 118809026
6-(4-chloro-3-fluoroanilino)-5-nitropyridine-2-carboxylic acid
CID 114403831
5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]pyridine-2-carboxylic acid
CID 103079391

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methylamino]-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-[(4-fluorophenyl)methylamino]-5-nitropyridine-2-carboxylic acid (CID 114403481) is 6-[(4-fluorophenyl)methylamino]-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(4-fluorophenyl)methylamino]-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-[(4-fluorophenyl)methylamino]-5-nitropyridine-2-carboxylic acid is O=C(O)c1ccc([N+](=O)[O-])c(NCc2ccc(F)cc2)n1.
What is the InChIKey of 6-[(4-fluorophenyl)methylamino]-5-nitropyridine-2-carboxylic acid?
The InChIKey is BWICAKQFLRMROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O4/c14-9-3-1-8(2-4-9)7-15-12-11(17(20)21)6-5-10(16-12)13(18)19/h1-6H,7H2,(H,15,16)(H,18,19).
What are the key properties of 6-[(4-fluorophenyl)methylamino]-5-nitropyridine-2-carboxylic acid?
6-[(4-fluorophenyl)methylamino]-5-nitropyridine-2-carboxylic acid has a molecular weight of 291.24 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methylamino]-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 114403481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).