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

C6H4F2N2O3 — CID 130097002

IUPAC3-(difluoromethyl)-2-nitro-1H-pyridin-4-one
SMILESO=c1cc[nH]c([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C6H4F2N2O3/c7-5(8)4-3(11)1-2-9-6(4)10(12)13/h1-2,5H,(H,9,11)
InChIKeyYKRIUTUFQZRPOS-UHFFFAOYSA-N
MW190.11 g/mol
LogP1.22
Rot. Bonds2

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

3-(difluoromethyl)-2-nitro-1H-pyridin-4-one (PubChem CID 130097002) has the molecular formula C6H4F2N2O3 and a molecular weight of 190.11 g/mol. Its IUPAC name is 3-(difluoromethyl)-2-nitro-1H-pyridin-4-one.

Molecular Properties

Compound Name3-(difluoromethyl)-2-nitro-1H-pyridin-4-one
PubChem CID130097002
Molecular FormulaC6H4F2N2O3
Molecular Weight190.11 g/mol
Exact Mass190.02
IUPAC Name3-(difluoromethyl)-2-nitro-1H-pyridin-4-one
SMILESO=c1cc[nH]c([N+](=O)[O-])c1C(F)F
InChIInChI=1S/C6H4F2N2O3/c7-5(8)4-3(11)1-2-9-6(4)10(12)13/h1-2,5H,(H,9,11)
InChIKeyYKRIUTUFQZRPOS-UHFFFAOYSA-N
XLogP1.22
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.11
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-2-nitro-1H-pyridin-4-one?
The IUPAC name of 3-(difluoromethyl)-2-nitro-1H-pyridin-4-one (CID 130097002) is 3-(difluoromethyl)-2-nitro-1H-pyridin-4-one.
What is the SMILES notation for 3-(difluoromethyl)-2-nitro-1H-pyridin-4-one?
The canonical SMILES for 3-(difluoromethyl)-2-nitro-1H-pyridin-4-one is O=c1cc[nH]c([N+](=O)[O-])c1C(F)F.
What is the InChIKey of 3-(difluoromethyl)-2-nitro-1H-pyridin-4-one?
The InChIKey is YKRIUTUFQZRPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F2N2O3/c7-5(8)4-3(11)1-2-9-6(4)10(12)13/h1-2,5H,(H,9,11).
What are the key properties of 3-(difluoromethyl)-2-nitro-1H-pyridin-4-one?
3-(difluoromethyl)-2-nitro-1H-pyridin-4-one has a molecular weight of 190.11 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-2-nitro-1H-pyridin-4-one is sourced from PubChem (CID 130097002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).