[2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide

C24H20N6O3 — CID 3276373

IUPAC[2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
SMILESCc1cccc[n+]1C1C(c2ccc([N+](=O)[O-])cc2)C(C#N)=C(C(=C=[N-])C#N)NC1(O)C1CC1
InChIInChI=1S/C24H20N6O3/c1-15-4-2-3-11-29(15)23-21(16-5-9-19(10-6-16)30(32)33)20(14-27)22(17(12-25)13-26)28-24(23,31)18-7-8-18/h2-6,9-11,18,21,23,28,31H,7-8H2,1H3
InChIKeyVPFRCQCGNFASQJ-UHFFFAOYSA-N
MW440.46 g/mol
LogP2.68
Rot. Bonds5

About [2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide

[2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide (PubChem CID 3276373) has the molecular formula C24H20N6O3 and a molecular weight of 440.46 g/mol. Its IUPAC name is [2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide.

Molecular Properties

Compound Name[2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
PubChem CID3276373
Molecular FormulaC24H20N6O3
Molecular Weight440.46 g/mol
Exact Mass440.16
IUPAC Name[2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
SMILESCc1cccc[n+]1C1C(c2ccc([N+](=O)[O-])cc2)C(C#N)=C(C(=C=[N-])C#N)NC1(O)C1CC1
InChIInChI=1S/C24H20N6O3/c1-15-4-2-3-11-29(15)23-21(16-5-9-19(10-6-16)30(32)33)20(14-27)22(17(12-25)13-26)28-24(23,31)18-7-8-18/h2-6,9-11,18,21,23,28,31H,7-8H2,1H3
InChIKeyVPFRCQCGNFASQJ-UHFFFAOYSA-N
XLogP2.68
TPSA149.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
CID 5022456
3-Cyano-6-cyclopropyl-6-hydroxy-5-(3-methylpyridinium-1-yl)-4-(4-nitrophenyl)-1,4,5,6-tetrahydropyridine-2-thiolate
CID 3366540
2-cyclopropyl-2-hydroxy-6-mercapto-3-(3-methyl-1-pyridin-1-iumyl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 3366541
[2-cyano-2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
CID 5059230
2-[5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile
CID 74556696
2-cyclopropyl-2-hydroxy-3-(4-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-6-sulfanyl-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 3542836
2'-Cyclopropyl-6'-(dicyanomethyl)-2'-hydroxy-2-methyl-4'-(p-nitrophenyl)-1',2',3',4'-tetrahydro[1,3'-bipyridyl]-1-ium-5'-carbonitrile
CID 5201866
(4S,6R)-6-hydroxy-6-methyl-5-(2-methylpyridyl)-4-(3-pyridyl)-2-sulfanyl-1,4,5, 6-tetrahydropyridine-3-carbonitrile
CID 20106910
2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-phenyl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile
CID 75748512
[2-cyano-2-[(2R,3R,4S)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide
CID 5285716
2-[(2R,3R,4S)-5-cyano-4-(4-fluorophenyl)-2-hydroxy-2-methyl-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile
CID 28368585
2-[5-cyano-2-cyclopropyl-4-(2-fluorophenyl)-2-hydroxy-3-pyridin-1-ium-1-yl-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile
CID 126456676

Frequently Asked Questions

What is the IUPAC name of [2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide?
The IUPAC name of [2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide (CID 3276373) is [2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide.
What is the SMILES notation for [2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide?
The canonical SMILES for [2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide is Cc1cccc[n+]1C1C(c2ccc([N+](=O)[O-])cc2)C(C#N)=C(C(=C=[N-])C#N)NC1(O)C1CC1.
What is the InChIKey of [2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide?
The InChIKey is VPFRCQCGNFASQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N6O3/c1-15-4-2-3-11-29(15)23-21(16-5-9-19(10-6-16)30(32)33)20(14-27)22(17(12-25)13-26)28-24(23,31)18-7-8-18/h2-6,9-11,18,21,23,28,31H,7-8H2,1H3.
What are the key properties of [2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide?
[2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide has a molecular weight of 440.46 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]ethenylidene]azanide is sourced from PubChem (CID 3276373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).