2-(aminomethyl)-3-(difluoromethyl)-5-nitro-1H-pyridin-4-one

C7H7F2N3O3 — CID 118803016

IUPAC2-(aminomethyl)-3-(difluoromethyl)-5-nitro-1H-pyridin-4-one
SMILESNCc1[nH]cc([N+](=O)[O-])c(=O)c1C(F)F
InChIInChI=1S/C7H7F2N3O3/c8-7(9)5-3(1-10)11-2-4(6(5)13)12(14)15/h2,7H,1,10H2,(H,11,13)
InChIKeyLTWIMVPQIDYLOC-UHFFFAOYSA-N
MW219.15 g/mol
LogP0.68
Rot. Bonds3

About 2-(aminomethyl)-3-(difluoromethyl)-5-nitro-1H-pyridin-4-one

2-(aminomethyl)-3-(difluoromethyl)-5-nitro-1H-pyridin-4-one (PubChem CID 118803016) has the molecular formula C7H7F2N3O3 and a molecular weight of 219.15 g/mol. Its IUPAC name is 2-(aminomethyl)-3-(difluoromethyl)-5-nitro-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-3-(difluoromethyl)-5-nitro-1H-pyridin-4-one
PubChem CID118803016
Molecular FormulaC7H7F2N3O3
Molecular Weight219.15 g/mol
Exact Mass219.05
IUPAC Name2-(aminomethyl)-3-(difluoromethyl)-5-nitro-1H-pyridin-4-one
SMILESNCc1[nH]cc([N+](=O)[O-])c(=O)c1C(F)F
InChIInChI=1S/C7H7F2N3O3/c8-7(9)5-3(1-10)11-2-4(6(5)13)12(14)15/h2,7H,1,10H2,(H,11,13)
InChIKeyLTWIMVPQIDYLOC-UHFFFAOYSA-N
XLogP0.68
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.15
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3-(difluoromethyl)-2-methoxy-5-nitro-1H-pyridin-4-one
CID 130083170
6-(aminomethyl)-5-(difluoromethyl)-3-nitro-1H-pyridin-2-one
CID 118802906
4-(difluoromethyl)-3-methyl-5-nitro-1H-pyridin-2-one
CID 118812631
6-(chloromethyl)-5-(difluoromethyl)-4-nitro-1H-pyridin-2-one
CID 118843765
4-(difluoromethyl)-5-nitro-2-oxo-1H-pyridine-3-carbonitrile
CID 130076538
2-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-3-carbonitrile
CID 130076532
5-(difluoromethyl)-6-methyl-4-nitro-1H-pyridin-2-one
CID 130083640
2-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-3-carbonyl chloride
CID 118803456
2-(aminomethyl)-5-(difluoromethyl)-3-fluoro-1H-pyridin-4-one
CID 118853919
6-(aminomethyl)-3-(difluoromethyl)-4-nitropyridin-2-amine
CID 119014709
2-(aminomethyl)-3-(difluoromethyl)-6-iodo-1H-pyridin-4-one
CID 118819770
methyl 2-[2-(difluoromethyl)-5-nitro-4-oxo-1H-pyridin-3-yl]acetate
CID 133103204

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-(difluoromethyl)-5-nitro-1H-pyridin-4-one?
The IUPAC name of 2-(aminomethyl)-3-(difluoromethyl)-5-nitro-1H-pyridin-4-one (CID 118803016) is 2-(aminomethyl)-3-(difluoromethyl)-5-nitro-1H-pyridin-4-one.
What is the SMILES notation for 2-(aminomethyl)-3-(difluoromethyl)-5-nitro-1H-pyridin-4-one?
The canonical SMILES for 2-(aminomethyl)-3-(difluoromethyl)-5-nitro-1H-pyridin-4-one is NCc1[nH]cc([N+](=O)[O-])c(=O)c1C(F)F.
What is the InChIKey of 2-(aminomethyl)-3-(difluoromethyl)-5-nitro-1H-pyridin-4-one?
The InChIKey is LTWIMVPQIDYLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N3O3/c8-7(9)5-3(1-10)11-2-4(6(5)13)12(14)15/h2,7H,1,10H2,(H,11,13).
What are the key properties of 2-(aminomethyl)-3-(difluoromethyl)-5-nitro-1H-pyridin-4-one?
2-(aminomethyl)-3-(difluoromethyl)-5-nitro-1H-pyridin-4-one has a molecular weight of 219.15 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-(difluoromethyl)-5-nitro-1H-pyridin-4-one is sourced from PubChem (CID 118803016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).