5-[(2-chloro-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile

C20H14ClN5O4 — CID 135669178

IUPAC5-[(2-chloro-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccc([N+](=O)[O-])cc2Cl)c(O)n(Cc2cccnc2)c(=O)c1C#N
InChIInChI=1S/C20H14ClN5O4/c1-12-15(8-22)19(27)25(11-13-3-2-6-23-9-13)20(28)16(12)10-24-18-5-4-14(26(29)30)7-17(18)21/h2-7,9-10,28H,11H2,1H3/b24-10+
InChIKeyMSVNBQBLGMIPCE-YSURURNPSA-N
MW423.82 g/mol
LogP3.49
Rot. Bonds5

About 5-[(2-chloro-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile

5-[(2-chloro-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (PubChem CID 135669178) has the molecular formula C20H14ClN5O4 and a molecular weight of 423.82 g/mol. Its IUPAC name is 5-[(2-chloro-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-chloro-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
PubChem CID135669178
Molecular FormulaC20H14ClN5O4
Molecular Weight423.82 g/mol
Exact Mass423.07
IUPAC Name5-[(2-chloro-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
SMILESCc1c(/C=N/c2ccc([N+](=O)[O-])cc2Cl)c(O)n(Cc2cccnc2)c(=O)c1C#N
InChIInChI=1S/C20H14ClN5O4/c1-12-15(8-22)19(27)25(11-13-3-2-6-23-9-13)20(28)16(12)10-24-18-5-4-14(26(29)30)7-17(18)21/h2-7,9-10,28H,11H2,1H3/b24-10+
InChIKeyMSVNBQBLGMIPCE-YSURURNPSA-N
XLogP3.49
TPSA134.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.82
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135668903
6-hydroxy-4-methyl-5-[(3-nitrophenyl)iminomethyl]-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135668361
6-hydroxy-4-methyl-2-oxo-5-(phenyliminomethyl)-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135669029
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile
CID 135669051
1-benzyl-5-[(2,6-dibromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
CID 135669304
1-ethyl-6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668889
5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 135668594
6-hydroxy-4-methyl-5-[(2-methyl-4-nitrophenyl)iminomethyl]-1-(2-methylpropyl)-2-oxopyridine-3-carbonitrile
CID 135668895
1-benzyl-6-hydroxy-4-methyl-2-oxo-5-[(2,4,6-trichlorophenyl)iminomethyl]pyridine-3-carbonitrile
CID 4155677
5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-propylpyridine-3-carbonitrile
CID 135668577
1-(furan-2-ylmethyl)-6-hydroxy-4-methyl-5-[(4-nitrophenyl)iminomethyl]-2-oxopyridine-3-carbonitrile
CID 135668340
5-[(2-bromo-4-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
CID 135668575

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-[(2-chloro-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile (CID 135669178) is 5-[(2-chloro-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2-chloro-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[(2-chloro-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is Cc1c(/C=N/c2ccc([N+](=O)[O-])cc2Cl)c(O)n(Cc2cccnc2)c(=O)c1C#N.
What is the InChIKey of 5-[(2-chloro-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
The InChIKey is MSVNBQBLGMIPCE-YSURURNPSA-N. The full InChI is InChI=1S/C20H14ClN5O4/c1-12-15(8-22)19(27)25(11-13-3-2-6-23-9-13)20(28)16(12)10-24-18-5-4-14(26(29)30)7-17(18)21/h2-7,9-10,28H,11H2,1H3/b24-10+.
What are the key properties of 5-[(2-chloro-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile?
5-[(2-chloro-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile has a molecular weight of 423.82 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-nitrophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-(pyridin-3-ylmethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 135669178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).