3-(2-chloro-6-methylphenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one

C15H18ClNO4 — CID 139859699

IUPAC3-(2-chloro-6-methylphenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one
SMILESCOCON1C(=O)C(c2c(C)cccc2Cl)=C(O)C1(C)C
InChIInChI=1S/C15H18ClNO4/c1-9-6-5-7-10(16)11(9)12-13(18)15(2,3)17(14(12)19)21-8-20-4/h5-7,18H,8H2,1-4H3
InChIKeyKACVAPCGXPZIQU-UHFFFAOYSA-N
MW311.76 g/mol
LogP3.07
Rot. Bonds4

About 3-(2-chloro-6-methylphenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one

3-(2-chloro-6-methylphenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one (PubChem CID 139859699) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one.

Molecular Properties

Compound Name3-(2-chloro-6-methylphenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one
PubChem CID139859699
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name3-(2-chloro-6-methylphenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one
SMILESCOCON1C(=O)C(c2c(C)cccc2Cl)=C(O)C1(C)C
InChIInChI=1S/C15H18ClNO4/c1-9-6-5-7-10(16)11(9)12-13(18)15(2,3)17(14(12)19)21-8-20-4/h5-7,18H,8H2,1-4H3
InChIKeyKACVAPCGXPZIQU-UHFFFAOYSA-N
XLogP3.07
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methylphenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one?
The IUPAC name of 3-(2-chloro-6-methylphenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one (CID 139859699) is 3-(2-chloro-6-methylphenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one.
What is the SMILES notation for 3-(2-chloro-6-methylphenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one?
The canonical SMILES for 3-(2-chloro-6-methylphenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one is COCON1C(=O)C(c2c(C)cccc2Cl)=C(O)C1(C)C.
What is the InChIKey of 3-(2-chloro-6-methylphenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one?
The InChIKey is KACVAPCGXPZIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-9-6-5-7-10(16)11(9)12-13(18)15(2,3)17(14(12)19)21-8-20-4/h5-7,18H,8H2,1-4H3.
What are the key properties of 3-(2-chloro-6-methylphenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one?
3-(2-chloro-6-methylphenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one has a molecular weight of 311.76 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methylphenyl)-4-hydroxy-1-(methoxymethoxy)-5,5-dimethylpyrrol-2-one is sourced from PubChem (CID 139859699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).