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

C12H20BrNO2 — CID 65122121

IUPAC3-bromo-1-[(1-hydroxycycloheptyl)methyl]pyrrolidin-2-one
SMILESO=C1C(Br)CCN1CC1(O)CCCCCC1
InChIInChI=1S/C12H20BrNO2/c13-10-5-8-14(11(10)15)9-12(16)6-3-1-2-4-7-12/h10,16H,1-9H2
InChIKeySGKRPIWPLIORNL-UHFFFAOYSA-N
MW290.20 g/mol
LogP2.07
Rot. Bonds2

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

3-bromo-1-[(1-hydroxycycloheptyl)methyl]pyrrolidin-2-one (PubChem CID 65122121) has the molecular formula C12H20BrNO2 and a molecular weight of 290.20 g/mol. Its IUPAC name is 3-bromo-1-[(1-hydroxycycloheptyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-[(1-hydroxycycloheptyl)methyl]pyrrolidin-2-one
PubChem CID65122121
Molecular FormulaC12H20BrNO2
Molecular Weight290.20 g/mol
Exact Mass289.07
IUPAC Name3-bromo-1-[(1-hydroxycycloheptyl)methyl]pyrrolidin-2-one
SMILESO=C1C(Br)CCN1CC1(O)CCCCCC1
InChIInChI=1S/C12H20BrNO2/c13-10-5-8-14(11(10)15)9-12(16)6-3-1-2-4-7-12/h10,16H,1-9H2
InChIKeySGKRPIWPLIORNL-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
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-hydroxycycloheptyl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-[(1-hydroxycycloheptyl)methyl]pyrrolidin-2-one (CID 65122121) is 3-bromo-1-[(1-hydroxycycloheptyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-[(1-hydroxycycloheptyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-[(1-hydroxycycloheptyl)methyl]pyrrolidin-2-one is O=C1C(Br)CCN1CC1(O)CCCCCC1.
What is the InChIKey of 3-bromo-1-[(1-hydroxycycloheptyl)methyl]pyrrolidin-2-one?
The InChIKey is SGKRPIWPLIORNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO2/c13-10-5-8-14(11(10)15)9-12(16)6-3-1-2-4-7-12/h10,16H,1-9H2.
What are the key properties of 3-bromo-1-[(1-hydroxycycloheptyl)methyl]pyrrolidin-2-one?
3-bromo-1-[(1-hydroxycycloheptyl)methyl]pyrrolidin-2-one has a molecular weight of 290.20 g/mol, XLogP of 2.07, 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-hydroxycycloheptyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 65122121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).