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

C15H13N3O4 — CID 744487

IUPAC(3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(=O)[C@H](C#N)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O4/c1-8-13(9(2)19)14(12(7-16)15(20)17-8)10-4-3-5-11(6-10)18(21)22/h3-6,12,14H,1-2H3,(H,17,20)/t12-,14-/m1/s1
InChIKeyVCNQQNJFPTUNOB-TZMCWYRMSA-N
MW299.29 g/mol
LogP1.81
Rot. Bonds3

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

(3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile (PubChem CID 744487) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is (3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name(3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
PubChem CID744487
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name(3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)NC(=O)[C@H](C#N)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O4/c1-8-13(9(2)19)14(12(7-16)15(20)17-8)10-4-3-5-11(6-10)18(21)22/h3-6,12,14H,1-2H3,(H,17,20)/t12-,14-/m1/s1
InChIKeyVCNQQNJFPTUNOB-TZMCWYRMSA-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

methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 12990334
5-acetyl-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 71501099
(4R,4aS,7aS)-3-acetyl-7a-hydroxy-2-methyl-4-(3-nitrophenyl)-1,4,4a,7-tetrahydrofuro[3,4-b]pyridin-5-one
CID 11809730
3-acetyl-2-methyl-4-(3-nitrophenyl)-4,7-dihydro-1H-furo[3,4-b]pyridin-5-one
CID 10979935
5-acetyl-2-ethylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 12026208
1-[2-hydrazinyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyrimidin-5-yl]ethanone
CID 171121389
(4R)-5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carbonitrile
CID 7458785
[5-acetyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 1-cyanoethyl carbonate
CID 70573872
3-acetyl-2-methyl-4-(3-nitrophenyl)-1,4-dihydroindeno[1,2-b]pyridin-5-one
CID 3628896
5-acetyl-6-methyl-4-(3-nitrophenyl)-2-(phenylsulfanylmethylsulfanyl)-1,4-dihydropyridine-3-carbonitrile
CID 2862253
(4S)-5-acetyl-2-benzylsulfanyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonitrile
CID 1358071
5-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 143152794

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile?
The IUPAC name of (3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile (CID 744487) is (3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile.
What is the SMILES notation for (3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile?
The canonical SMILES for (3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile is CC(=O)C1=C(C)NC(=O)[C@H](C#N)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile?
The InChIKey is VCNQQNJFPTUNOB-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-8-13(9(2)19)14(12(7-16)15(20)17-8)10-4-3-5-11(6-10)18(21)22/h3-6,12,14H,1-2H3,(H,17,20)/t12-,14-/m1/s1.
What are the key properties of (3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile?
(3S,4S)-5-acetyl-6-methyl-4-(3-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 (3S,4S)-5-acetyl-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 744487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).