4,6-dimethyl-3-nitro-1-phenacylpyridin-2-one

C15H14N2O4 — CID 1384058

IUPAC4,6-dimethyl-3-nitro-1-phenacylpyridin-2-one
SMILESCc1cc(C)n(CC(=O)c2ccccc2)c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O4/c1-10-8-11(2)16(15(19)14(10)17(20)21)9-13(18)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeySQYYWRPPRFSLKN-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.26
Rot. Bonds4

About 4,6-dimethyl-3-nitro-1-phenacylpyridin-2-one

4,6-dimethyl-3-nitro-1-phenacylpyridin-2-one (PubChem CID 1384058) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 4,6-dimethyl-3-nitro-1-phenacylpyridin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-3-nitro-1-phenacylpyridin-2-one
PubChem CID1384058
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name4,6-dimethyl-3-nitro-1-phenacylpyridin-2-one
SMILESCc1cc(C)n(CC(=O)c2ccccc2)c(=O)c1[N+](=O)[O-]
InChIInChI=1S/C15H14N2O4/c1-10-8-11(2)16(15(19)14(10)17(20)21)9-13(18)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3
InChIKeySQYYWRPPRFSLKN-UHFFFAOYSA-N
XLogP2.26
TPSA82.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.26
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 4,6-dimethyl-3-nitro-1-phenacylpyridin-2-one?
The IUPAC name of 4,6-dimethyl-3-nitro-1-phenacylpyridin-2-one (CID 1384058) is 4,6-dimethyl-3-nitro-1-phenacylpyridin-2-one.
What is the SMILES notation for 4,6-dimethyl-3-nitro-1-phenacylpyridin-2-one?
The canonical SMILES for 4,6-dimethyl-3-nitro-1-phenacylpyridin-2-one is Cc1cc(C)n(CC(=O)c2ccccc2)c(=O)c1[N+](=O)[O-].
What is the InChIKey of 4,6-dimethyl-3-nitro-1-phenacylpyridin-2-one?
The InChIKey is SQYYWRPPRFSLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-10-8-11(2)16(15(19)14(10)17(20)21)9-13(18)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3.
What are the key properties of 4,6-dimethyl-3-nitro-1-phenacylpyridin-2-one?
4,6-dimethyl-3-nitro-1-phenacylpyridin-2-one has a molecular weight of 286.29 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-nitro-1-phenacylpyridin-2-one is sourced from PubChem (CID 1384058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).