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'}

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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).