3-bromo-1-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrrolidin-2-one

C12H20BrNO2 — CID 65119176

IUPAC3-bromo-1-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrrolidin-2-one
SMILESCC1CCC(O)(CN2CCC(Br)C2=O)CC1
InChIInChI=1S/C12H20BrNO2/c1-9-2-5-12(16,6-3-9)8-14-7-4-10(13)11(14)15/h9-10,16H,2-8H2,1H3
InChIKeyXJZAYEPOAKTQQJ-UHFFFAOYSA-N
MW290.20 g/mol
LogP1.92
Rot. Bonds2

About 3-bromo-1-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrrolidin-2-one

3-bromo-1-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrrolidin-2-one (PubChem CID 65119176) has the molecular formula C12H20BrNO2 and a molecular weight of 290.20 g/mol. Its IUPAC name is 3-bromo-1-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrrolidin-2-one
PubChem CID65119176
Molecular FormulaC12H20BrNO2
Molecular Weight290.20 g/mol
Exact Mass289.07
IUPAC Name3-bromo-1-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrrolidin-2-one
SMILESCC1CCC(O)(CN2CCC(Br)C2=O)CC1
InChIInChI=1S/C12H20BrNO2/c1-9-2-5-12(16,6-3-9)8-14-7-4-10(13)11(14)15/h9-10,16H,2-8H2,1H3
InChIKeyXJZAYEPOAKTQQJ-UHFFFAOYSA-N
XLogP1.92
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrrolidin-2-one (CID 65119176) is 3-bromo-1-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrrolidin-2-one is CC1CCC(O)(CN2CCC(Br)C2=O)CC1.
What is the InChIKey of 3-bromo-1-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrrolidin-2-one?
The InChIKey is XJZAYEPOAKTQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO2/c1-9-2-5-12(16,6-3-9)8-14-7-4-10(13)11(14)15/h9-10,16H,2-8H2,1H3.
What are the key properties of 3-bromo-1-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrrolidin-2-one?
3-bromo-1-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrrolidin-2-one has a molecular weight of 290.20 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(1-hydroxy-4-methylcyclohexyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 65119176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).