1-[(4-chloro-2-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one

C13H16ClNO2 — CID 23326524

IUPAC1-[(4-chloro-2-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
SMILESCc1cc(Cl)ccc1CN1CC(CO)CC1=O
InChIInChI=1S/C13H16ClNO2/c1-9-4-12(14)3-2-11(9)7-15-6-10(8-16)5-13(15)17/h2-4,10,16H,5-8H2,1H3
InChIKeyFVMMQEKVNTYZJP-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.99
Rot. Bonds3

About 1-[(4-chloro-2-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one

1-[(4-chloro-2-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one (PubChem CID 23326524) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 1-[(4-chloro-2-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-chloro-2-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
PubChem CID23326524
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name1-[(4-chloro-2-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one
SMILESCc1cc(Cl)ccc1CN1CC(CO)CC1=O
InChIInChI=1S/C13H16ClNO2/c1-9-4-12(14)3-2-11(9)7-15-6-10(8-16)5-13(15)17/h2-4,10,16H,5-8H2,1H3
InChIKeyFVMMQEKVNTYZJP-UHFFFAOYSA-N
XLogP1.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one?
The IUPAC name of 1-[(4-chloro-2-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one (CID 23326524) is 1-[(4-chloro-2-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[(4-chloro-2-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[(4-chloro-2-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one is Cc1cc(Cl)ccc1CN1CC(CO)CC1=O.
What is the InChIKey of 1-[(4-chloro-2-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one?
The InChIKey is FVMMQEKVNTYZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-9-4-12(14)3-2-11(9)7-15-6-10(8-16)5-13(15)17/h2-4,10,16H,5-8H2,1H3.
What are the key properties of 1-[(4-chloro-2-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one?
1-[(4-chloro-2-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one has a molecular weight of 253.73 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-methylphenyl)methyl]-4-(hydroxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 23326524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).