ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate

C21H15N3O5 — CID 12550723

IUPACethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)[nH]c(=O)c(C#N)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15N3O5/c1-2-29-21(26)18-17(13-8-10-15(11-9-13)24(27)28)16(12-22)20(25)23-19(18)14-6-4-3-5-7-14/h3-11H,2H2,1H3,(H,23,25)
InChIKeyPQWMWAMBDPHWLQ-UHFFFAOYSA-N
MW389.37 g/mol
LogP3.67
Rot. Bonds5

About ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate

ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate (PubChem CID 12550723) has the molecular formula C21H15N3O5 and a molecular weight of 389.37 g/mol. Its IUPAC name is ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
PubChem CID12550723
Molecular FormulaC21H15N3O5
Molecular Weight389.37 g/mol
Exact Mass389.10
IUPAC Nameethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)[nH]c(=O)c(C#N)c1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15N3O5/c1-2-29-21(26)18-17(13-8-10-15(11-9-13)24(27)28)16(12-22)20(25)23-19(18)14-6-4-3-5-7-14/h3-11H,2H2,1H3,(H,23,25)
InChIKeyPQWMWAMBDPHWLQ-UHFFFAOYSA-N
XLogP3.67
TPSA126.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 53.67
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

ethyl 6-nitro-2-oxo-4-phenyl-1H-quinoline-3-carboxylate
CID 766186
ethyl 2,2,8-tricyano-7-(4-nitrophenyl)-5-oxo-1,3-dihydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate
CID 10621288
ethyl 3,5-dicyano-2-hydroxy-4,6-diphenylbenzoate
CID 100964726
diethyl 4-amino-3,5-dicyano-6-phenylbenzene-1,2-dicarboxylate
CID 102230049
6-methyl-4-(4-nitrophenyl)-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile
CID 15359746
2-(4-methylphenyl)-6-oxo-4-phenyl-1H-pyridine-3,5-dicarbonitrile
CID 12550717
methyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate
CID 15149452
ethyl 3-amino-2,4-dicyano-5,6-diphenylbenzoate
CID 139180404
ethyl 7-amino-6-cyano-1-oxo-3-phenyl-2H-pyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 102282138
ethyl 2-(chloromethyl)-5-cyano-6-methyl-4-(3-nitrophenyl)pyridine-3-carboxylate
CID 19857278
diethyl 5-[3,5-bis(ethoxycarbonyl)-4-phenyl-1H-pyrrol-2-yl]-3-phenyl-1H-pyrrole-2,4-dicarboxylate
CID 11731481
methyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)pyridine-3-carboxylate
CID 42598064

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate (CID 12550723) is ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)[nH]c(=O)c(C#N)c1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate?
The InChIKey is PQWMWAMBDPHWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5/c1-2-29-21(26)18-17(13-8-10-15(11-9-13)24(27)28)16(12-22)20(25)23-19(18)14-6-4-3-5-7-14/h3-11H,2H2,1H3,(H,23,25).
What are the key properties of ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate?
ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate has a molecular weight of 389.37 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 12550723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).