1-[3-(3,4-difluorophenyl)-2-methyl-3-oxopropyl]-4-methyl-5-nitropyridin-2-one

C16H14F2N2O4 — CID 86786828

IUPAC1-[3-(3,4-difluorophenyl)-2-methyl-3-oxopropyl]-4-methyl-5-nitropyridin-2-one
SMILESCc1cc(=O)n(CC(C)C(=O)c2ccc(F)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14F2N2O4/c1-9-5-15(21)19(8-14(9)20(23)24)7-10(2)16(22)11-3-4-12(17)13(18)6-11/h3-6,8,10H,7H2,1-2H3
InChIKeyBNRLYORGCGFJRT-UHFFFAOYSA-N
MW336.29 g/mol
LogP2.86
Rot. Bonds5

About 1-[3-(3,4-difluorophenyl)-2-methyl-3-oxopropyl]-4-methyl-5-nitropyridin-2-one

1-[3-(3,4-difluorophenyl)-2-methyl-3-oxopropyl]-4-methyl-5-nitropyridin-2-one (PubChem CID 86786828) has the molecular formula C16H14F2N2O4 and a molecular weight of 336.29 g/mol. Its IUPAC name is 1-[3-(3,4-difluorophenyl)-2-methyl-3-oxopropyl]-4-methyl-5-nitropyridin-2-one.

Molecular Properties

Compound Name1-[3-(3,4-difluorophenyl)-2-methyl-3-oxopropyl]-4-methyl-5-nitropyridin-2-one
PubChem CID86786828
Molecular FormulaC16H14F2N2O4
Molecular Weight336.29 g/mol
Exact Mass336.09
IUPAC Name1-[3-(3,4-difluorophenyl)-2-methyl-3-oxopropyl]-4-methyl-5-nitropyridin-2-one
SMILESCc1cc(=O)n(CC(C)C(=O)c2ccc(F)c(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14F2N2O4/c1-9-5-15(21)19(8-14(9)20(23)24)7-10(2)16(22)11-3-4-12(17)13(18)6-11/h3-6,8,10H,7H2,1-2H3
InChIKeyBNRLYORGCGFJRT-UHFFFAOYSA-N
XLogP2.86
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 52.86
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'}

Analyze 1-[3-(3,4-difluorophenyl)-2-methyl-3-oxopropyl]-4-methyl-5-nitropyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-hydroxy-3-(2-methylpropylamino)propyl]-4-methyl-5-nitropyridin-2-one
CID 115475835
1-[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]-4-methyl-5-nitropyridin-2-one
CID 97067489
1-(4-hydroxybutyl)-4-methyl-5-nitropyridin-2-one
CID 79356265
(2R)-1-(3,4-difluorophenyl)-2-(4-methyl-2-nitrophenoxy)propan-1-one
CID 8561805
1-(3,4-difluorophenyl)-2-(2-nitrophenyl)sulfanylethanone
CID 43801566
3-(4-methyl-5-nitro-2-oxo-1-pyridinyl)propanethioamide
CID 82147264
4-fluoro-3-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 61217350
1-[2-(3-bromothiophen-2-yl)-2-oxoethyl]-4-methyl-5-nitropyridin-2-one
CID 79355533
(2R)-1-(3,4-difluorophenyl)-2-(4-nitrophenoxy)propan-1-one
CID 7816846
4-methyl-1-[2-(methylaminomethyl)prop-2-enyl]-5-nitropyridin-2-one
CID 103072687
N-(3,4-difluorophenyl)-3-methyl-4-nitrobenzamide
CID 786997
1-(3,4-difluorophenyl)-2-[ethyl(methyl)amino]propan-1-one
CID 43794901

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-difluorophenyl)-2-methyl-3-oxopropyl]-4-methyl-5-nitropyridin-2-one?
The IUPAC name of 1-[3-(3,4-difluorophenyl)-2-methyl-3-oxopropyl]-4-methyl-5-nitropyridin-2-one (CID 86786828) is 1-[3-(3,4-difluorophenyl)-2-methyl-3-oxopropyl]-4-methyl-5-nitropyridin-2-one.
What is the SMILES notation for 1-[3-(3,4-difluorophenyl)-2-methyl-3-oxopropyl]-4-methyl-5-nitropyridin-2-one?
The canonical SMILES for 1-[3-(3,4-difluorophenyl)-2-methyl-3-oxopropyl]-4-methyl-5-nitropyridin-2-one is Cc1cc(=O)n(CC(C)C(=O)c2ccc(F)c(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[3-(3,4-difluorophenyl)-2-methyl-3-oxopropyl]-4-methyl-5-nitropyridin-2-one?
The InChIKey is BNRLYORGCGFJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2O4/c1-9-5-15(21)19(8-14(9)20(23)24)7-10(2)16(22)11-3-4-12(17)13(18)6-11/h3-6,8,10H,7H2,1-2H3.
What are the key properties of 1-[3-(3,4-difluorophenyl)-2-methyl-3-oxopropyl]-4-methyl-5-nitropyridin-2-one?
1-[3-(3,4-difluorophenyl)-2-methyl-3-oxopropyl]-4-methyl-5-nitropyridin-2-one has a molecular weight of 336.29 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-difluorophenyl)-2-methyl-3-oxopropyl]-4-methyl-5-nitropyridin-2-one is sourced from PubChem (CID 86786828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).