1-cyclohexyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile

C21H22N4O4 — CID 135668900

IUPAC1-cyclohexyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
SMILESCc1cc([N+](=O)[O-])ccc1/N=C/c1c(C)c(C#N)c(=O)n(C2CCCCC2)c1O
InChIInChI=1S/C21H22N4O4/c1-13-10-16(25(28)29)8-9-19(13)23-12-18-14(2)17(11-22)20(26)24(21(18)27)15-6-4-3-5-7-15/h8-10,12,15,27H,3-7H2,1-2H3/b23-12+
InChIKeyIQMWUPOVDNFBND-FSJBWODESA-N
MW394.43 g/mol
LogP4.21
Rot. Bonds4

About 1-cyclohexyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile

1-cyclohexyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile (PubChem CID 135668900) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 1-cyclohexyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-cyclohexyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
PubChem CID135668900
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name1-cyclohexyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
SMILESCc1cc([N+](=O)[O-])ccc1/N=C/c1c(C)c(C#N)c(=O)n(C2CCCCC2)c1O
InChIInChI=1S/C21H22N4O4/c1-13-10-16(25(28)29)8-9-19(13)23-12-18-14(2)17(11-22)20(26)24(21(18)27)15-6-4-3-5-7-15/h8-10,12,15,27H,3-7H2,1-2H3/b23-12+
InChIKeyIQMWUPOVDNFBND-FSJBWODESA-N
XLogP4.21
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668889
6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 135668895
5-[(2-bromophenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668752
1-[(3R)-1,1-dioxothiolan-3-yl]-6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxopyridine-3-carbonitrile
CID 136792490
5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 135668575
6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135668903
1-cyclopentyl-6-hydroxy-4-methyl-2-oxo-5-[[2-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
CID 135668565
5-[(4-chlorophenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669111
1-cyclohexyl-6-hydroxy-4-methyl-2-oxo-5-[[3-(trifluoromethyl)phenyl]iminomethyl]pyridine-3-carbonitrile
CID 135669195
5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 135668577
5-[(3-chloro-4-methoxyphenyl)iminomethyl]-1-cyclopentyl-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135668731
6-hydroxy-5-[(4-hydroxy-2-methylphenyl)iminomethyl]-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile
CID 136752482

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-cyclohexyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile (CID 135668900) is 1-cyclohexyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-cyclohexyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-cyclohexyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile is Cc1cc([N+](=O)[O-])ccc1/N=C/c1c(C)c(C#N)c(=O)n(C2CCCCC2)c1O.
What is the InChIKey of 1-cyclohexyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is IQMWUPOVDNFBND-FSJBWODESA-N. The full InChI is InChI=1S/C21H22N4O4/c1-13-10-16(25(28)29)8-9-19(13)23-12-18-14(2)17(11-22)20(26)24(21(18)27)15-6-4-3-5-7-15/h8-10,12,15,27H,3-7H2,1-2H3/b23-12+.
What are the key properties of 1-cyclohexyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile?
1-cyclohexyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 394.43 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135668900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).