1-butan-2-yl-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

C18H18ClN3O2 — CID 135669106

IUPAC1-butan-2-yl-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCC(C)n1c(O)c(/C=N/c2ccc(Cl)cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C18H18ClN3O2/c1-4-11(2)22-17(23)15(9-20)12(3)16(18(22)24)10-21-14-7-5-13(19)6-8-14/h5-8,10-11,24H,4H2,1-3H3/b21-10+
InChIKeyOXBMURZRQKOJSE-UFFVCSGVSA-N
MW343.81 g/mol
LogP4.11
Rot. Bonds4

About 1-butan-2-yl-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile

1-butan-2-yl-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (PubChem CID 135669106) has the molecular formula C18H18ClN3O2 and a molecular weight of 343.81 g/mol. Its IUPAC name is 1-butan-2-yl-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butan-2-yl-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
PubChem CID135669106
Molecular FormulaC18H18ClN3O2
Molecular Weight343.81 g/mol
Exact Mass343.11
IUPAC Name1-butan-2-yl-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile
SMILESCCC(C)n1c(O)c(/C=N/c2ccc(Cl)cc2)c(C)c(C#N)c1=O
InChIInChI=1S/C18H18ClN3O2/c1-4-11(2)22-17(23)15(9-20)12(3)16(18(22)24)10-21-14-7-5-13(19)6-8-14/h5-8,10-11,24H,4H2,1-3H3/b21-10+
InChIKeyOXBMURZRQKOJSE-UFFVCSGVSA-N
XLogP4.11
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-butan-2-yl-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile (CID 135669106) is 1-butan-2-yl-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-butan-2-yl-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-butan-2-yl-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is CCC(C)n1c(O)c(/C=N/c2ccc(Cl)cc2)c(C)c(C#N)c1=O.
What is the InChIKey of 1-butan-2-yl-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
The InChIKey is OXBMURZRQKOJSE-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H18ClN3O2/c1-4-11(2)22-17(23)15(9-20)12(3)16(18(22)24)10-21-14-7-5-13(19)6-8-14/h5-8,10-11,24H,4H2,1-3H3/b21-10+.
What are the key properties of 1-butan-2-yl-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile?
1-butan-2-yl-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile has a molecular weight of 343.81 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-[(4-chlorophenyl)iminomethyl]-6-hydroxy-4-methyl-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 135669106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).