5-[(3-chloro-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile

C18H16ClN3O2 — CID 135668833

IUPAC5-[(3-chloro-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(O)c(/C=N/c2cccc(Cl)c2C)c(C)c(C#N)c1=O
InChIInChI=1S/C18H16ClN3O2/c1-4-8-22-17(23)13(9-20)11(2)14(18(22)24)10-21-16-7-5-6-15(19)12(16)3/h4-7,10,24H,1,8H2,2-3H3/b21-10+
InChIKeyZMDMADBPMWKKDF-UFFVCSGVSA-N
MW341.80 g/mol
LogP3.63
Rot. Bonds4

About 5-[(3-chloro-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile

5-[(3-chloro-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (PubChem CID 135668833) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is 5-[(3-chloro-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[(3-chloro-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
PubChem CID135668833
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Name5-[(3-chloro-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCn1c(O)c(/C=N/c2cccc(Cl)c2C)c(C)c(C#N)c1=O
InChIInChI=1S/C18H16ClN3O2/c1-4-8-22-17(23)13(9-20)11(2)14(18(22)24)10-21-16-7-5-6-15(19)12(16)3/h4-7,10,24H,1,8H2,2-3H3/b21-10+
InChIKeyZMDMADBPMWKKDF-UFFVCSGVSA-N
XLogP3.63
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The IUPAC name of 5-[(3-chloro-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile (CID 135668833) is 5-[(3-chloro-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[(3-chloro-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The canonical SMILES for 5-[(3-chloro-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is C=CCn1c(O)c(/C=N/c2cccc(Cl)c2C)c(C)c(C#N)c1=O.
What is the InChIKey of 5-[(3-chloro-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
The InChIKey is ZMDMADBPMWKKDF-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-4-8-22-17(23)13(9-20)11(2)14(18(22)24)10-21-16-7-5-6-15(19)12(16)3/h4-7,10,24H,1,8H2,2-3H3/b21-10+.
What are the key properties of 5-[(3-chloro-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile?
5-[(3-chloro-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 341.80 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-methylphenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxo-1-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 135668833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).