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

C7H7F2N3O3 — CID 130084199

IUPAC6-(aminomethyl)-2-(difluoromethyl)-3-nitro-1H-pyridin-4-one
SMILESNCc1cc(=O)c([N+](=O)[O-])c(C(F)F)[nH]1
InChIInChI=1S/C7H7F2N3O3/c8-7(9)5-6(12(14)15)4(13)1-3(2-10)11-5/h1,7H,2,10H2,(H,11,13)
InChIKeyIQVDQHHVBMRATH-UHFFFAOYSA-N
MW219.15 g/mol
LogP0.68
Rot. Bonds3

About 6-(aminomethyl)-2-(difluoromethyl)-3-nitro-1H-pyridin-4-one

6-(aminomethyl)-2-(difluoromethyl)-3-nitro-1H-pyridin-4-one (PubChem CID 130084199) has the molecular formula C7H7F2N3O3 and a molecular weight of 219.15 g/mol. Its IUPAC name is 6-(aminomethyl)-2-(difluoromethyl)-3-nitro-1H-pyridin-4-one.

Molecular Properties

Compound Name6-(aminomethyl)-2-(difluoromethyl)-3-nitro-1H-pyridin-4-one
PubChem CID130084199
Molecular FormulaC7H7F2N3O3
Molecular Weight219.15 g/mol
Exact Mass219.05
IUPAC Name6-(aminomethyl)-2-(difluoromethyl)-3-nitro-1H-pyridin-4-one
SMILESNCc1cc(=O)c([N+](=O)[O-])c(C(F)F)[nH]1
InChIInChI=1S/C7H7F2N3O3/c8-7(9)5-6(12(14)15)4(13)1-3(2-10)11-5/h1,7H,2,10H2,(H,11,13)
InChIKeyIQVDQHHVBMRATH-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

2-(difluoromethyl)-6-iodo-3-nitro-1H-pyridin-4-one
CID 118803464
6-(aminomethyl)-2-(difluoromethyl)-3-hydroxy-1H-pyridin-4-one
CID 130100144
ethyl 6-(difluoromethyl)-5-nitro-4-oxo-1H-pyridine-2-carboxylate
CID 133103099
2-[6-(aminomethyl)-2-(difluoromethyl)-4-oxo-1H-pyridin-3-yl]acetic acid
CID 133102873
6-(aminomethyl)-2-nitro-3-(trifluoromethoxy)-1H-pyridin-4-one
CID 134661463
6-(difluoromethyl)-5-nitro-4-(trifluoromethoxy)-1H-pyridin-2-one
CID 118837677
6-(aminomethyl)-5-(difluoromethyl)-3-nitro-1H-pyridin-2-one
CID 118802906
3-(bromomethyl)-2-(difluoromethyl)-6-nitro-1H-pyridin-4-one
CID 130084252
4-(aminomethyl)-6-(difluoromethyl)-5-fluoro-1H-pyridin-2-one
CID 130079392
4-(aminomethyl)-6-(difluoromethyl)-5-iodo-1H-pyridin-2-one
CID 130082600
ethyl 2-[6-(difluoromethyl)-3-nitro-4-oxo-1H-pyridin-2-yl]acetate
CID 133103048
2-(aminomethyl)-3-(difluoromethyl)-5-nitro-1H-pyridin-4-one
CID 118803016

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-2-(difluoromethyl)-3-nitro-1H-pyridin-4-one?
The IUPAC name of 6-(aminomethyl)-2-(difluoromethyl)-3-nitro-1H-pyridin-4-one (CID 130084199) is 6-(aminomethyl)-2-(difluoromethyl)-3-nitro-1H-pyridin-4-one.
What is the SMILES notation for 6-(aminomethyl)-2-(difluoromethyl)-3-nitro-1H-pyridin-4-one?
The canonical SMILES for 6-(aminomethyl)-2-(difluoromethyl)-3-nitro-1H-pyridin-4-one is NCc1cc(=O)c([N+](=O)[O-])c(C(F)F)[nH]1.
What is the InChIKey of 6-(aminomethyl)-2-(difluoromethyl)-3-nitro-1H-pyridin-4-one?
The InChIKey is IQVDQHHVBMRATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N3O3/c8-7(9)5-6(12(14)15)4(13)1-3(2-10)11-5/h1,7H,2,10H2,(H,11,13).
What are the key properties of 6-(aminomethyl)-2-(difluoromethyl)-3-nitro-1H-pyridin-4-one?
6-(aminomethyl)-2-(difluoromethyl)-3-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 6-(aminomethyl)-2-(difluoromethyl)-3-nitro-1H-pyridin-4-one is sourced from PubChem (CID 130084199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).