5-[(2-chloro-5-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile

C15H11ClN4O4 — CID 3696557

IUPAC5-[(2-chloro-5-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(/C=N/c2cc([N+](=O)[O-])ccc2Cl)c(O)n(C)c(=O)c1C#N
InChIInChI=1S/C15H11ClN4O4/c1-8-10(6-17)14(21)19(2)15(22)11(8)7-18-13-5-9(20(23)24)3-4-12(13)16/h3-5,7,22H,1-2H3/b18-7+
InChIKeyPETROEDAXUUFOV-CNHKJKLMSA-N
MW346.73 g/mol
LogP2.58
Rot. Bonds3

About 5-[(2-chloro-5-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile

5-[(2-chloro-5-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile (PubChem CID 3696557) has the molecular formula C15H11ClN4O4 and a molecular weight of 346.73 g/mol. Its IUPAC name is 5-[(2-chloro-5-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(2-chloro-5-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
PubChem CID3696557
Molecular FormulaC15H11ClN4O4
Molecular Weight346.73 g/mol
Exact Mass346.05
IUPAC Name5-[(2-chloro-5-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile
SMILESCc1c(/C=N/c2cc([N+](=O)[O-])ccc2Cl)c(O)n(C)c(=O)c1C#N
InChIInChI=1S/C15H11ClN4O4/c1-8-10(6-17)14(21)19(2)15(22)11(8)7-18-13-5-9(20(23)24)3-4-12(13)16/h3-5,7,22H,1-2H3/b18-7+
InChIKeyPETROEDAXUUFOV-CNHKJKLMSA-N
XLogP2.58
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.73
LogP ≤ 52.58
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'}

Analyze 5-[(2-chloro-5-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-5-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 5-[(2-chloro-5-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile (CID 3696557) is 5-[(2-chloro-5-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 5-[(2-chloro-5-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 5-[(2-chloro-5-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile is Cc1c(/C=N/c2cc([N+](=O)[O-])ccc2Cl)c(O)n(C)c(=O)c1C#N.
What is the InChIKey of 5-[(2-chloro-5-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
The InChIKey is PETROEDAXUUFOV-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H11ClN4O4/c1-8-10(6-17)14(21)19(2)15(22)11(8)7-18-13-5-9(20(23)24)3-4-12(13)16/h3-5,7,22H,1-2H3/b18-7+.
What are the key properties of 5-[(2-chloro-5-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile?
5-[(2-chloro-5-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile has a molecular weight of 346.73 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-5-nitrophenyl)iminomethyl]-6-hydroxy-1,4-dimethyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 3696557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).