3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one

C14H12ClNO4 — CID 135422772

IUPAC3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one
SMILESCOc1ccc(Cl)cc1/N=C/c1c(O)cc(C)oc1=O
InChIInChI=1S/C14H12ClNO4/c1-8-5-12(17)10(14(18)20-8)7-16-11-6-9(15)3-4-13(11)19-2/h3-7,17H,1-2H3/b16-7+
InChIKeyQAXGJQKXSXFJJH-FRKPEAEDSA-N
MW293.71 g/mol
LogP3.07
Rot. Bonds3

About 3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one

3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 135422772) has the molecular formula C14H12ClNO4 and a molecular weight of 293.71 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID135422772
Molecular FormulaC14H12ClNO4
Molecular Weight293.71 g/mol
Exact Mass293.05
IUPAC Name3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one
SMILESCOc1ccc(Cl)cc1/N=C/c1c(O)cc(C)oc1=O
InChIInChI=1S/C14H12ClNO4/c1-8-5-12(17)10(14(18)20-8)7-16-11-6-9(15)3-4-13(11)19-2/h3-7,17H,1-2H3/b16-7+
InChIKeyQAXGJQKXSXFJJH-FRKPEAEDSA-N
XLogP3.07
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-6-chloro-3-(4-methyl-2-oxo-pentylidene)-4H-1,4-benzoxazin-2-one
CID 135517138
(3E)-6-chloro-3-(3,3-dimethyl-2-oxobutylidene)-3,4-dihydro-2H-1,4-benzoxazin-2-one
CID 135535958
5-{[(5-chloro-2-methoxyphenyl)amino]methylidene}-1,3-dimethylpyrimidine-2,4,6(1H,3H,5H)-trione
CID 2266535
3-[1-(5-Chloro-2-methoxy-phenylamino)-meth-(Z)-ylidene]-chroman-2,4-dione
CID 135485035
3-[(4-methoxyanilino)methylene]-6-methyl-2H-pyran-2,4(3H)-dione
CID 135432825
2-{[(5-Chloro-2-methoxyphenyl)amino]methylene}-5,5-dimethylcyclohexane-1,3-dione
CID 135452131
6-Chloro-3-(2-hydroxy-4-methylpent-1-enyl)-1,4-benzoxazin-2-one
CID 1382178
(Z)-N-(5-chloro-2-methoxyphenyl)-3-hydroxy-2-methanimidoylbut-2-enamide
CID 136091643
4-[(5-Chloro-2-methoxyphenyl)iminomethyl]phenol
CID 868482
5-{[(5-chloro-2-methoxyphenyl)amino]methylidene}pyrimidine-2,4,6(1H,3H,5H)-trione
CID 3788940
6-chloro-3-[(E)-2-hydroxyprop-1-enyl]-1,4-benzoxazin-2-one
CID 137127878
3-[(5-Chloro-2-methoxyphenyl)iminomethyl]-1,5-dioxaspiro[5.5]undecane-2,4-dione
CID 145919270

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one (CID 135422772) is 3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one is COc1ccc(Cl)cc1/N=C/c1c(O)cc(C)oc1=O.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is QAXGJQKXSXFJJH-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H12ClNO4/c1-8-5-12(17)10(14(18)20-8)7-16-11-6-9(15)3-4-13(11)19-2/h3-7,17H,1-2H3/b16-7+.
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one?
3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 293.71 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)iminomethyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 135422772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).