6-[(3,4-difluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile

C13H8F2N4O2 — CID 103471499

IUPAC6-[(3,4-difluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(NCc2ccc(F)c(F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H8F2N4O2/c14-9-2-1-8(5-10(9)15)7-17-13-4-3-12(19(20)21)11(6-16)18-13/h1-5H,7H2,(H,17,18)
InChIKeyWJVGEFMRHNWBJW-UHFFFAOYSA-N
MW290.23 g/mol
LogP2.75
Rot. Bonds4

About 6-[(3,4-difluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile

6-[(3,4-difluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile (PubChem CID 103471499) has the molecular formula C13H8F2N4O2 and a molecular weight of 290.23 g/mol. Its IUPAC name is 6-[(3,4-difluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(3,4-difluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile
PubChem CID103471499
Molecular FormulaC13H8F2N4O2
Molecular Weight290.23 g/mol
Exact Mass290.06
IUPAC Name6-[(3,4-difluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile
SMILESN#Cc1nc(NCc2ccc(F)c(F)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H8F2N4O2/c14-9-2-1-8(5-10(9)15)7-17-13-4-3-12(19(20)21)11(6-16)18-13/h1-5H,7H2,(H,17,18)
InChIKeyWJVGEFMRHNWBJW-UHFFFAOYSA-N
XLogP2.75
TPSA91.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 52.75
H-Bond Donors ≤ 51
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 6-[(3,4-difluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile 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

6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103472658
6-[(5-bromo-2-fluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471399
5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile
CID 115500262
5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline
CID 24903008
6-(3-chloro-4-fluoroanilino)-3-nitropyridine-2-carbonitrile
CID 103471208
6-[(3-methyl-1,2-oxazol-5-yl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103471532
3-bromo-N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 82861601
1-N-[(3,4-difluorophenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749175
N-[(3,4-difluorophenyl)methyl]-4-nitroaniline
CID 43425353
3-nitro-6-[(2-oxo-3H-1,3-thiazol-4-yl)methylamino]pyridine-2-carbonitrile
CID 106382248
N-[(3,4-difluorophenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310605
6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-nitropyridine-2-carbonitrile
CID 103578070

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-difluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile?
The IUPAC name of 6-[(3,4-difluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile (CID 103471499) is 6-[(3,4-difluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile.
What is the SMILES notation for 6-[(3,4-difluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile?
The canonical SMILES for 6-[(3,4-difluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile is N#Cc1nc(NCc2ccc(F)c(F)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 6-[(3,4-difluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile?
The InChIKey is WJVGEFMRHNWBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N4O2/c14-9-2-1-8(5-10(9)15)7-17-13-4-3-12(19(20)21)11(6-16)18-13/h1-5H,7H2,(H,17,18).
What are the key properties of 6-[(3,4-difluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile?
6-[(3,4-difluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile has a molecular weight of 290.23 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-difluorophenyl)methylamino]-3-nitropyridine-2-carbonitrile is sourced from PubChem (CID 103471499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).