1-[2-(3,4-difluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one

C13H8F2N2O4 — CID 62101970

IUPAC1-[2-(3,4-difluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one
SMILESO=C(Cn1cccc([N+](=O)[O-])c1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H8F2N2O4/c14-9-4-3-8(6-10(9)15)12(18)7-16-5-1-2-11(13(16)19)17(20)21/h1-6H,7H2
InChIKeyQXEBSJPBYNTDSU-UHFFFAOYSA-N
MW294.21 g/mol
LogP1.92
Rot. Bonds4

About 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one

1-[2-(3,4-difluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one (PubChem CID 62101970) has the molecular formula C13H8F2N2O4 and a molecular weight of 294.21 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one
PubChem CID62101970
Molecular FormulaC13H8F2N2O4
Molecular Weight294.21 g/mol
Exact Mass294.05
IUPAC Name1-[2-(3,4-difluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one
SMILESO=C(Cn1cccc([N+](=O)[O-])c1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H8F2N2O4/c14-9-4-3-8(6-10(9)15)12(18)7-16-5-1-2-11(13(16)19)17(20)21/h1-6H,7H2
InChIKeyQXEBSJPBYNTDSU-UHFFFAOYSA-N
XLogP1.92
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.21
LogP ≤ 51.92
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one?
The IUPAC name of 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one (CID 62101970) is 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one.
What is the SMILES notation for 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one?
The canonical SMILES for 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one is O=C(Cn1cccc([N+](=O)[O-])c1=O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one?
The InChIKey is QXEBSJPBYNTDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2O4/c14-9-4-3-8(6-10(9)15)12(18)7-16-5-1-2-11(13(16)19)17(20)21/h1-6H,7H2.
What are the key properties of 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one?
1-[2-(3,4-difluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one has a molecular weight of 294.21 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenyl)-2-oxoethyl]-3-nitropyridin-2-one is sourced from PubChem (CID 62101970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).