1-(3-nitrophenyl)-3-(2,3,3-trimethylbutan-2-yl)pyridin-2-one

C18H22N2O3 — CID 90395572

IUPAC1-(3-nitrophenyl)-3-(2,3,3-trimethylbutan-2-yl)pyridin-2-one
SMILESCC(C)(C)C(C)(C)c1cccn(-c2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C18H22N2O3/c1-17(2,3)18(4,5)15-10-7-11-19(16(15)21)13-8-6-9-14(12-13)20(22)23/h6-12H,1-5H3
InChIKeyZEMVCAUEDOTMEC-UHFFFAOYSA-N
MW314.38 g/mol
LogP4.07
Rot. Bonds3

About 1-(3-nitrophenyl)-3-(2,3,3-trimethylbutan-2-yl)pyridin-2-one

1-(3-nitrophenyl)-3-(2,3,3-trimethylbutan-2-yl)pyridin-2-one (PubChem CID 90395572) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-(2,3,3-trimethylbutan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-(2,3,3-trimethylbutan-2-yl)pyridin-2-one
PubChem CID90395572
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name1-(3-nitrophenyl)-3-(2,3,3-trimethylbutan-2-yl)pyridin-2-one
SMILESCC(C)(C)C(C)(C)c1cccn(-c2cccc([N+](=O)[O-])c2)c1=O
InChIInChI=1S/C18H22N2O3/c1-17(2,3)18(4,5)15-10-7-11-19(16(15)21)13-8-6-9-14(12-13)20(22)23/h6-12H,1-5H3
InChIKeyZEMVCAUEDOTMEC-UHFFFAOYSA-N
XLogP4.07
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.07
H-Bond Donors ≤ 50
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'}

Analyze 1-(3-nitrophenyl)-3-(2,3,3-trimethylbutan-2-yl)pyridin-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-(3-nitrophenyl)-3-phenylimidazol-2-one
CID 102084905
dimethoxyphosphoryl-[1-(3-nitrophenyl)pyrrol-2-yl]methanol
CID 2785310
2-methyl-1-(3-nitrophenyl)imidazole
CID 59199671
N,N-dimethyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]propan-1-amine
CID 170867091
2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 635208
5-tert-butyl-2-(3-nitrophenyl)-4H-pyrazol-3-one
CID 43121518
(4E)-5-methyl-4-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-2-phenylpyrazol-3-one
CID 5294539
6-bromo-2-tert-butyl-3-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]quinazolin-4-one
CID 126294576
5-nitro-1-(3-nitrophenyl)pyrimidine-2,4-dione
CID 12988764
(5E)-3-(2-methoxyethyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126137806
11-(3-nitrophenyl)-2,3,5,7,8,11-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66499017
1-(3-nitrophenyl)azetidine
CID 58663764

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-(2,3,3-trimethylbutan-2-yl)pyridin-2-one?
The IUPAC name of 1-(3-nitrophenyl)-3-(2,3,3-trimethylbutan-2-yl)pyridin-2-one (CID 90395572) is 1-(3-nitrophenyl)-3-(2,3,3-trimethylbutan-2-yl)pyridin-2-one.
What is the SMILES notation for 1-(3-nitrophenyl)-3-(2,3,3-trimethylbutan-2-yl)pyridin-2-one?
The canonical SMILES for 1-(3-nitrophenyl)-3-(2,3,3-trimethylbutan-2-yl)pyridin-2-one is CC(C)(C)C(C)(C)c1cccn(-c2cccc([N+](=O)[O-])c2)c1=O.
What is the InChIKey of 1-(3-nitrophenyl)-3-(2,3,3-trimethylbutan-2-yl)pyridin-2-one?
The InChIKey is ZEMVCAUEDOTMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-17(2,3)18(4,5)15-10-7-11-19(16(15)21)13-8-6-9-14(12-13)20(22)23/h6-12H,1-5H3.
What are the key properties of 1-(3-nitrophenyl)-3-(2,3,3-trimethylbutan-2-yl)pyridin-2-one?
1-(3-nitrophenyl)-3-(2,3,3-trimethylbutan-2-yl)pyridin-2-one has a molecular weight of 314.38 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-(2,3,3-trimethylbutan-2-yl)pyridin-2-one is sourced from PubChem (CID 90395572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).