5,6-dimethyl-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile

C14H11N3O3 — CID 139215856

IUPAC5,6-dimethyl-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)c(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C14H11N3O3/c1-8-9(2)16-14(18)12(7-15)13(8)10-4-3-5-11(6-10)17(19)20/h3-6H,1-2H3,(H,16,18)
InChIKeyHPSXOYKOVVBCSV-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.44
Rot. Bonds2

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

5,6-dimethyl-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 139215856) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 5,6-dimethyl-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID139215856
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name5,6-dimethyl-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
SMILESCc1[nH]c(=O)c(C#N)c(-c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C14H11N3O3/c1-8-9(2)16-14(18)12(7-15)13(8)10-4-3-5-11(6-10)17(19)20/h3-6H,1-2H3,(H,16,18)
InChIKeyHPSXOYKOVVBCSV-UHFFFAOYSA-N
XLogP2.44
TPSA99.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4,6-bis(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656735
(7E)-4-(3-nitrophenyl)-7-[(3-nitrophenyl)methylidene]-2-oxo-5,6-dihydro-1H-cyclopenta[b]pyridine-3-carbonitrile
CID 12652338
2-amino-5-methyl-4-(3-nitrophenyl)thiophene-3-carbonitrile
CID 154734310
6-methyl-4-(4-nitrophenyl)-2-oxo-5-phenylsulfanyl-1H-pyridine-3-carbonitrile
CID 15359746
2-methyl-3-(3-nitrophenyl)-1H-pyridin-4-one
CID 119091427
2-methyl-6-oxo-4-phenyl-1H-pyridine-3,5-dicarbonitrile
CID 14269650
2-amino-4-(2-methyl-5-nitrophenyl)-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169393298
2-amino-4-(4-methylphenyl)-6-(3-nitrophenyl)benzene-1,3-dicarbonitrile
CID 2772313
6-(1H-indol-3-yl)-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 176508336
ethyl 5-cyano-4-(4-nitrophenyl)-6-oxo-2-phenyl-1H-pyridine-3-carboxylate
CID 12550723
3-amino-4-(3-nitrophenyl)cyclobut-3-ene-1,2-dione
CID 142659202
3-amino-5-(3-nitrophenyl)-1H-pyrazole-4-carbonitrile
CID 10633155

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 5,6-dimethyl-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile (CID 139215856) is 5,6-dimethyl-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 5,6-dimethyl-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile is Cc1[nH]c(=O)c(C#N)c(-c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of 5,6-dimethyl-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is HPSXOYKOVVBCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-8-9(2)16-14(18)12(7-15)13(8)10-4-3-5-11(6-10)17(19)20/h3-6H,1-2H3,(H,16,18).
What are the key properties of 5,6-dimethyl-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile?
5,6-dimethyl-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 269.26 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 139215856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).