1-[[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidin-2-one

C12H17NO2 — CID 146669616

IUPAC1-[[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1=CC=C(CO)CC1
InChIInChI=1S/C12H17NO2/c14-9-11-5-3-10(4-6-11)8-13-7-1-2-12(13)15/h3,5,14H,1-2,4,6-9H2
InChIKeyOABSUTBUXPTQJW-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.25
Rot. Bonds3

About 1-[[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidin-2-one

1-[[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidin-2-one (PubChem CID 146669616) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 1-[[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidin-2-one
PubChem CID146669616
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name1-[[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1=CC=C(CO)CC1
InChIInChI=1S/C12H17NO2/c14-9-11-5-3-10(4-6-11)8-13-7-1-2-12(13)15/h3,5,14H,1-2,4,6-9H2
InChIKeyOABSUTBUXPTQJW-UHFFFAOYSA-N
XLogP1.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidin-2-one (CID 146669616) is 1-[[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidin-2-one is O=C1CCCN1CC1=CC=C(CO)CC1.
What is the InChIKey of 1-[[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidin-2-one?
The InChIKey is OABSUTBUXPTQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c14-9-11-5-3-10(4-6-11)8-13-7-1-2-12(13)15/h3,5,14H,1-2,4,6-9H2.
What are the key properties of 1-[[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidin-2-one?
1-[[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidin-2-one has a molecular weight of 207.27 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(hydroxymethyl)cyclohexa-1,3-dien-1-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 146669616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).