5-[(3,4-difluorophenyl)methyl]-3-nitro-1H-pyridin-2-one

C12H8F2N2O3 — CID 69482222

IUPAC5-[(3,4-difluorophenyl)methyl]-3-nitro-1H-pyridin-2-one
SMILESO=c1[nH]cc(Cc2ccc(F)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8F2N2O3/c13-9-2-1-7(4-10(9)14)3-8-5-11(16(18)19)12(17)15-6-8/h1-2,4-6H,3H2,(H,15,17)
InChIKeyRQUVNDNNRJKOEO-UHFFFAOYSA-N
MW266.20 g/mol
LogP2.15
Rot. Bonds3

About 5-[(3,4-difluorophenyl)methyl]-3-nitro-1H-pyridin-2-one

5-[(3,4-difluorophenyl)methyl]-3-nitro-1H-pyridin-2-one (PubChem CID 69482222) has the molecular formula C12H8F2N2O3 and a molecular weight of 266.20 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methyl]-3-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methyl]-3-nitro-1H-pyridin-2-one
PubChem CID69482222
Molecular FormulaC12H8F2N2O3
Molecular Weight266.20 g/mol
Exact Mass266.05
IUPAC Name5-[(3,4-difluorophenyl)methyl]-3-nitro-1H-pyridin-2-one
SMILESO=c1[nH]cc(Cc2ccc(F)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8F2N2O3/c13-9-2-1-7(4-10(9)14)3-8-5-11(16(18)19)12(17)15-6-8/h1-2,4-6H,3H2,(H,15,17)
InChIKeyRQUVNDNNRJKOEO-UHFFFAOYSA-N
XLogP2.15
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 52.15
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 5-[(3,4-difluorophenyl)methyl]-3-nitro-1H-pyridin-2-one?
The IUPAC name of 5-[(3,4-difluorophenyl)methyl]-3-nitro-1H-pyridin-2-one (CID 69482222) is 5-[(3,4-difluorophenyl)methyl]-3-nitro-1H-pyridin-2-one.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methyl]-3-nitro-1H-pyridin-2-one?
The canonical SMILES for 5-[(3,4-difluorophenyl)methyl]-3-nitro-1H-pyridin-2-one is O=c1[nH]cc(Cc2ccc(F)c(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 5-[(3,4-difluorophenyl)methyl]-3-nitro-1H-pyridin-2-one?
The InChIKey is RQUVNDNNRJKOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O3/c13-9-2-1-7(4-10(9)14)3-8-5-11(16(18)19)12(17)15-6-8/h1-2,4-6H,3H2,(H,15,17).
What are the key properties of 5-[(3,4-difluorophenyl)methyl]-3-nitro-1H-pyridin-2-one?
5-[(3,4-difluorophenyl)methyl]-3-nitro-1H-pyridin-2-one has a molecular weight of 266.20 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)methyl]-3-nitro-1H-pyridin-2-one is sourced from PubChem (CID 69482222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).