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

C24H21N6O3+ — CID 5201866

IUPAC2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile
SMILESCc1cccc[n+]1C1C(c2ccc([N+](=O)[O-])cc2)C(C#N)=C(C(C#N)C#N)NC1(O)C1CC1
InChIInChI=1S/C24H21N6O3/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/h2-6,9-11,17-18,21,23,28,31H,7-8H2,1H3/q+1
InChIKeyUUHQFLQUMHGTRC-UHFFFAOYSA-N
MW441.47 g/mol
LogP2.66
Rot. Bonds5

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

2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile (PubChem CID 5201866) has the molecular formula C24H21N6O3+ and a molecular weight of 441.47 g/mol. Its IUPAC name is 2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile.

Molecular Properties

Compound Name2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile
PubChem CID5201866
Molecular FormulaC24H21N6O3+
Molecular Weight441.47 g/mol
Exact Mass441.17
IUPAC Name2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile
SMILESCc1cccc[n+]1C1C(c2ccc([N+](=O)[O-])cc2)C(C#N)=C(C(C#N)C#N)NC1(O)C1CC1
InChIInChI=1S/C24H21N6O3/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/h2-6,9-11,17-18,21,23,28,31H,7-8H2,1H3/q+1
InChIKeyUUHQFLQUMHGTRC-UHFFFAOYSA-N
XLogP2.66
TPSA150.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile?
The IUPAC name of 2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile (CID 5201866) is 2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile.
What is the SMILES notation for 2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile?
The canonical SMILES for 2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile 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-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile?
The InChIKey is UUHQFLQUMHGTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N6O3/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/h2-6,9-11,17-18,21,23,28,31H,7-8H2,1H3/q+1.
What are the key properties of 2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile?
2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile has a molecular weight of 441.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-2-cyclopropyl-2-hydroxy-3-(2-methylpyridin-1-ium-1-yl)-4-(4-nitrophenyl)-3,4-dihydro-1H-pyridin-6-yl]propanedinitrile is sourced from PubChem (CID 5201866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).