1-(5-chloro-2-methylphenyl)-4-(hydroxymethyl)-5,5-dimethylpyrrolidin-2-one

C14H18ClNO2 — CID 117023042

IUPAC1-(5-chloro-2-methylphenyl)-4-(hydroxymethyl)-5,5-dimethylpyrrolidin-2-one
SMILESCc1ccc(Cl)cc1N1C(=O)CC(CO)C1(C)C
InChIInChI=1S/C14H18ClNO2/c1-9-4-5-11(15)7-12(9)16-13(18)6-10(8-17)14(16,2)3/h4-5,7,10,17H,6,8H2,1-3H3
InChIKeyXKTBYIDNBKMDLG-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.77
Rot. Bonds2

About 1-(5-chloro-2-methylphenyl)-4-(hydroxymethyl)-5,5-dimethylpyrrolidin-2-one

1-(5-chloro-2-methylphenyl)-4-(hydroxymethyl)-5,5-dimethylpyrrolidin-2-one (PubChem CID 117023042) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-4-(hydroxymethyl)-5,5-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-4-(hydroxymethyl)-5,5-dimethylpyrrolidin-2-one
PubChem CID117023042
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name1-(5-chloro-2-methylphenyl)-4-(hydroxymethyl)-5,5-dimethylpyrrolidin-2-one
SMILESCc1ccc(Cl)cc1N1C(=O)CC(CO)C1(C)C
InChIInChI=1S/C14H18ClNO2/c1-9-4-5-11(15)7-12(9)16-13(18)6-10(8-17)14(16,2)3/h4-5,7,10,17H,6,8H2,1-3H3
InChIKeyXKTBYIDNBKMDLG-UHFFFAOYSA-N
XLogP2.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-4-(hydroxymethyl)-5,5-dimethylpyrrolidin-2-one?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-4-(hydroxymethyl)-5,5-dimethylpyrrolidin-2-one (CID 117023042) is 1-(5-chloro-2-methylphenyl)-4-(hydroxymethyl)-5,5-dimethylpyrrolidin-2-one.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-4-(hydroxymethyl)-5,5-dimethylpyrrolidin-2-one?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-4-(hydroxymethyl)-5,5-dimethylpyrrolidin-2-one is Cc1ccc(Cl)cc1N1C(=O)CC(CO)C1(C)C.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-4-(hydroxymethyl)-5,5-dimethylpyrrolidin-2-one?
The InChIKey is XKTBYIDNBKMDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-9-4-5-11(15)7-12(9)16-13(18)6-10(8-17)14(16,2)3/h4-5,7,10,17H,6,8H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-4-(hydroxymethyl)-5,5-dimethylpyrrolidin-2-one?
1-(5-chloro-2-methylphenyl)-4-(hydroxymethyl)-5,5-dimethylpyrrolidin-2-one has a molecular weight of 267.76 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-4-(hydroxymethyl)-5,5-dimethylpyrrolidin-2-one is sourced from PubChem (CID 117023042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).