4-(2-hydroxy-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile

C15H12N4O3 — CID 5222990

IUPAC4-(2-hydroxy-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=C(C#N)C(c2cccc([N+](=O)[O-])c2O)C(C#N)=C(C)N1
InChIInChI=1S/C15H12N4O3/c1-8-11(6-16)14(12(7-17)9(2)18-8)10-4-3-5-13(15(10)20)19(21)22/h3-5,14,18,20H,1-2H3
InChIKeyDEGZYPLQGXMCSI-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.58
Rot. Bonds2

About 4-(2-hydroxy-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile

4-(2-hydroxy-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile (PubChem CID 5222990) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 4-(2-hydroxy-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-(2-hydroxy-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
PubChem CID5222990
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name4-(2-hydroxy-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
SMILESCC1=C(C#N)C(c2cccc([N+](=O)[O-])c2O)C(C#N)=C(C)N1
InChIInChI=1S/C15H12N4O3/c1-8-11(6-16)14(12(7-17)9(2)18-8)10-4-3-5-13(15(10)20)19(21)22/h3-5,14,18,20H,1-2H3
InChIKeyDEGZYPLQGXMCSI-UHFFFAOYSA-N
XLogP2.58
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.58
H-Bond Donors ≤ 52
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

2-methyl-4-(2-nitrophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile;hydrate
CID 51056763
(4R)-2,7,7-trimethyl-4-(2-nitrophenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 737063
methyl 5-cyano-6-(diethylamino)-2-methyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 134923544
4-(2-nitrophenyl)-6-phenyl-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135584009
2-hydroxyethyl (4S)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842388
2-cyanoethyl (4R)-5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 94842387
2,6-dimethyl-4-(3-methyl-5-nitroimidazol-4-yl)-1,4-dihydropyridine-3,5-dicarbonitrile
CID 10779388
2,6-dimethyl-4-pyridin-2-yl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 21293070
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
5-(2-hydroxy-3-nitrophenyl)-1,2,4-triazolidine-3-thione
CID 138811069
6-(2-methoxyphenyl)-4-(2-nitrophenyl)-4,7-dihydro-1H-pyrazolo[5,4-b]pyridine-5-carbonitrile
CID 135584167
methyl 5-cyano-2-methyl-6-[(2-methylphenyl)methylsulfanyl]-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 3793911

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The IUPAC name of 4-(2-hydroxy-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile (CID 5222990) is 4-(2-hydroxy-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4-(2-hydroxy-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The canonical SMILES for 4-(2-hydroxy-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile is CC1=C(C#N)C(c2cccc([N+](=O)[O-])c2O)C(C#N)=C(C)N1.
What is the InChIKey of 4-(2-hydroxy-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
The InChIKey is DEGZYPLQGXMCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3/c1-8-11(6-16)14(12(7-17)9(2)18-8)10-4-3-5-13(15(10)20)19(21)22/h3-5,14,18,20H,1-2H3.
What are the key properties of 4-(2-hydroxy-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile?
4-(2-hydroxy-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile has a molecular weight of 296.29 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-3-nitrophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile is sourced from PubChem (CID 5222990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).