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

C15H13N3O5 — CID 12990334

IUPACmethyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)C(C#N)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O5/c1-8-12(15(20)23-2)13(11(7-16)14(19)17-8)9-3-5-10(6-4-9)18(21)22/h3-6,11,13H,1-2H3,(H,17,19)
InChIKeyXCQNOYNLRMCUKO-UHFFFAOYSA-N
MW315.29 g/mol
LogP1.39
Rot. Bonds3

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

methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (PubChem CID 12990334) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
PubChem CID12990334
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Namemethyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)C(C#N)C1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O5/c1-8-12(15(20)23-2)13(11(7-16)14(19)17-8)9-3-5-10(6-4-9)18(21)22/h3-6,11,13H,1-2H3,(H,17,19)
InChIKeyXCQNOYNLRMCUKO-UHFFFAOYSA-N
XLogP1.39
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
methyl 5-acetyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 10640153
methyl 2-methoxy-6-methyl-4-(4-nitrophenyl)-1,4-dihydropyrimidine-5-carboxylate
CID 22725211
5-acetyl-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 71501099
methyl 2-amino-3-cyano-5-nitro-4,6-bis(4-nitrophenyl)cyclohexene-1-carboxylate
CID 102427797
methyl 3,3-dicyano-6-methyl-2,4-bis(4-nitrophenyl)-2,4-dihydro-1H-pyridine-5-carboxylate
CID 135398435
methyl (5R)-7-methyl-5-(4-nitrophenyl)-2,4-dioxo-5,8-dihydro-1H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 1181166
5-acetyl-6-methyl-4-(2-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carbonitrile
CID 56925590
methyl (4S,7R)-2-methyl-4-(4-nitrophenyl)-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1359670
methyl 6-methyl-4-(4-nitrophenyl)-1,4-dihydropyridazine-5-carboxylate
CID 102125203
methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 997917
methyl (4S,7S)-7-(4-methoxyphenyl)-2-methyl-4-(4-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1118850

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The IUPAC name of methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate (CID 12990334) is methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate.
What is the SMILES notation for methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The canonical SMILES for methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is COC(=O)C1=C(C)NC(=O)C(C#N)C1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
The InChIKey is XCQNOYNLRMCUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-8-12(15(20)23-2)13(11(7-16)14(19)17-8)9-3-5-10(6-4-9)18(21)22/h3-6,11,13H,1-2H3,(H,17,19).
What are the key properties of methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate?
methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate has a molecular weight of 315.29 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyano-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate is sourced from PubChem (CID 12990334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).