5-acetyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile

C15H13N3O4 — CID 56925590

IUPAC5-acetyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(=O)C(C#N)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O4/c1-8-13(9(2)19)14(11(7-16)15(20)17-8)10-5-3-4-6-12(10)18(21)22/h3-6,11,14H,1-2H3,(H,17,20)
InChIKeyXSBVOOWKTOTHDD-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.81
Rot. Bonds3

About 5-acetyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile

5-acetyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile (PubChem CID 56925590) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 5-acetyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-acetyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
PubChem CID56925590
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name5-acetyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(=O)C(C#N)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O4/c1-8-13(9(2)19)14(11(7-16)15(20)17-8)10-5-3-4-6-12(10)18(21)22/h3-6,11,14H,1-2H3,(H,17,20)
InChIKeyXSBVOOWKTOTHDD-UHFFFAOYSA-N
XLogP1.81
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.81
H-Bond Donors ≤ 51
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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Related Compounds

(3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 744487
5-acetyl-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 71501099
methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 12990334
ethyl 3-carbamoyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 110190948
(4S)-3-acetyl-6-ethynylsulfanyl-2-methyl-4-(2-nitrophenyl)-3,4-dihydropyridine-5-carbonitrile
CID 7336636
(5R,6R)-5-(2-nitrophenyl)-4,7-dioxo-2-piperidin-1-yl-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-6-carbonitrile
CID 135937810
methyl 5-cyano-6-(diethylamino)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 134923544
dimethyl 2-((18F)fluoromethyl)-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 177410356
2-[[5-acetyl-3-cyano-6-methyl-4-(2-nitrophenyl)-1,4-dihydropyridin-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
CID 2961972
4-(2-hydroxy-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 5222990
(2S)-3-acetyl-4-hydroxy-1-methyl-2-(2-nitrophenyl)-2H-pyrrol-5-one
CID 790633
propan-2-yl (4S)-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 931263

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile?
The IUPAC name of 5-acetyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile (CID 56925590) is 5-acetyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5-acetyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5-acetyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile is CC(=O)C1=C(C)NC(=O)C(C#N)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-acetyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile?
The InChIKey is XSBVOOWKTOTHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-8-13(9(2)19)14(11(7-16)15(20)17-8)10-5-3-4-6-12(10)18(21)22/h3-6,11,14H,1-2H3,(H,17,20).
What are the key properties of 5-acetyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile?
5-acetyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile has a molecular weight of 299.29 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 56925590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).