5-[(3-fluoro-5-nitroanilino)methyl]pyridine-2-carboxylic acid

C13H10FN3O4 — CID 81088036

IUPAC5-[(3-fluoro-5-nitroanilino)methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2cc(F)cc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C13H10FN3O4/c14-9-3-10(5-11(4-9)17(20)21)15-6-8-1-2-12(13(18)19)16-7-8/h1-5,7,15H,6H2,(H,18,19)
InChIKeyRSKRGXNUDKTNTF-UHFFFAOYSA-N
MW291.24 g/mol
LogP2.44
Rot. Bonds5

About 5-[(3-fluoro-5-nitroanilino)methyl]pyridine-2-carboxylic acid

5-[(3-fluoro-5-nitroanilino)methyl]pyridine-2-carboxylic acid (PubChem CID 81088036) has the molecular formula C13H10FN3O4 and a molecular weight of 291.24 g/mol. Its IUPAC name is 5-[(3-fluoro-5-nitroanilino)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-fluoro-5-nitroanilino)methyl]pyridine-2-carboxylic acid
PubChem CID81088036
Molecular FormulaC13H10FN3O4
Molecular Weight291.24 g/mol
Exact Mass291.07
IUPAC Name5-[(3-fluoro-5-nitroanilino)methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2cc(F)cc([N+](=O)[O-])c2)cn1
InChIInChI=1S/C13H10FN3O4/c14-9-3-10(5-11(4-9)17(20)21)15-6-8-1-2-12(13(18)19)16-7-8/h1-5,7,15H,6H2,(H,18,19)
InChIKeyRSKRGXNUDKTNTF-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'}

Analyze 5-[(3-fluoro-5-nitroanilino)methyl]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-nitroanilino)methyl]pyridine-2-carboxylic acid
CID 81100171
2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107686116
3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 107334664
N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline
CID 107334451
3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 107334423
5-[(3,4-difluorophenyl)methylamino]pyridine-2-carboxylic acid
CID 115490715
3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline
CID 107334714
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334707
3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 54944922
5-[[(1-methyl-4-nitropyrazol-3-yl)amino]methyl]pyridine-2-carboxylic acid
CID 103079391
3-fluoro-5-nitro-N-(2-phenylethyl)aniline
CID 60877252
3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 107334747

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluoro-5-nitroanilino)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[(3-fluoro-5-nitroanilino)methyl]pyridine-2-carboxylic acid (CID 81088036) is 5-[(3-fluoro-5-nitroanilino)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[(3-fluoro-5-nitroanilino)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[(3-fluoro-5-nitroanilino)methyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(CNc2cc(F)cc([N+](=O)[O-])c2)cn1.
What is the InChIKey of 5-[(3-fluoro-5-nitroanilino)methyl]pyridine-2-carboxylic acid?
The InChIKey is RSKRGXNUDKTNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3O4/c14-9-3-10(5-11(4-9)17(20)21)15-6-8-1-2-12(13(18)19)16-7-8/h1-5,7,15H,6H2,(H,18,19).
What are the key properties of 5-[(3-fluoro-5-nitroanilino)methyl]pyridine-2-carboxylic acid?
5-[(3-fluoro-5-nitroanilino)methyl]pyridine-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 5-[(3-fluoro-5-nitroanilino)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 81088036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).