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

C11H18BrNO2 — CID 106137663

IUPAC3-bromo-1-[(4-hydroxycyclohexyl)methyl]pyrrolidin-2-one
SMILESO=C1C(Br)CCN1CC1CCC(O)CC1
InChIInChI=1S/C11H18BrNO2/c12-10-5-6-13(11(10)15)7-8-1-3-9(14)4-2-8/h8-10,14H,1-7H2
InChIKeyOUXMXHVJEPJPSD-UHFFFAOYSA-N
MW276.17 g/mol
LogP1.53
Rot. Bonds2

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

3-bromo-1-[(4-hydroxycyclohexyl)methyl]pyrrolidin-2-one (PubChem CID 106137663) has the molecular formula C11H18BrNO2 and a molecular weight of 276.17 g/mol. Its IUPAC name is 3-bromo-1-[(4-hydroxycyclohexyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-[(4-hydroxycyclohexyl)methyl]pyrrolidin-2-one
PubChem CID106137663
Molecular FormulaC11H18BrNO2
Molecular Weight276.17 g/mol
Exact Mass275.05
IUPAC Name3-bromo-1-[(4-hydroxycyclohexyl)methyl]pyrrolidin-2-one
SMILESO=C1C(Br)CCN1CC1CCC(O)CC1
InChIInChI=1S/C11H18BrNO2/c12-10-5-6-13(11(10)15)7-8-1-3-9(14)4-2-8/h8-10,14H,1-7H2
InChIKeyOUXMXHVJEPJPSD-UHFFFAOYSA-N
XLogP1.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 51.53
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-[(4-hydroxycyclohexyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-[(4-hydroxycyclohexyl)methyl]pyrrolidin-2-one (CID 106137663) is 3-bromo-1-[(4-hydroxycyclohexyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-[(4-hydroxycyclohexyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-[(4-hydroxycyclohexyl)methyl]pyrrolidin-2-one is O=C1C(Br)CCN1CC1CCC(O)CC1.
What is the InChIKey of 3-bromo-1-[(4-hydroxycyclohexyl)methyl]pyrrolidin-2-one?
The InChIKey is OUXMXHVJEPJPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO2/c12-10-5-6-13(11(10)15)7-8-1-3-9(14)4-2-8/h8-10,14H,1-7H2.
What are the key properties of 3-bromo-1-[(4-hydroxycyclohexyl)methyl]pyrrolidin-2-one?
3-bromo-1-[(4-hydroxycyclohexyl)methyl]pyrrolidin-2-one has a molecular weight of 276.17 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(4-hydroxycyclohexyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 106137663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).