1-[[1-(bromomethyl)cyclohexyl]methyl]pyrrolidin-2-one

C12H20BrNO — CID 65002084

IUPAC1-[[1-(bromomethyl)cyclohexyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1(CBr)CCCCC1
InChIInChI=1S/C12H20BrNO/c13-9-12(6-2-1-3-7-12)10-14-8-4-5-11(14)15/h1-10H2
InChIKeyLQFOLTYFXDNWPM-UHFFFAOYSA-N
MW274.20 g/mol
LogP2.95
Rot. Bonds3

About 1-[[1-(bromomethyl)cyclohexyl]methyl]pyrrolidin-2-one

1-[[1-(bromomethyl)cyclohexyl]methyl]pyrrolidin-2-one (PubChem CID 65002084) has the molecular formula C12H20BrNO and a molecular weight of 274.20 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclohexyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclohexyl]methyl]pyrrolidin-2-one
PubChem CID65002084
Molecular FormulaC12H20BrNO
Molecular Weight274.20 g/mol
Exact Mass273.07
IUPAC Name1-[[1-(bromomethyl)cyclohexyl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1(CBr)CCCCC1
InChIInChI=1S/C12H20BrNO/c13-9-12(6-2-1-3-7-12)10-14-8-4-5-11(14)15/h1-10H2
InChIKeyLQFOLTYFXDNWPM-UHFFFAOYSA-N
XLogP2.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[[1-(bromomethyl)cyclohexyl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methyl]pyrrolidin-2-one (CID 65002084) is 1-[[1-(bromomethyl)cyclohexyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclohexyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-(bromomethyl)cyclohexyl]methyl]pyrrolidin-2-one is O=C1CCCN1CC1(CBr)CCCCC1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclohexyl]methyl]pyrrolidin-2-one?
The InChIKey is LQFOLTYFXDNWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO/c13-9-12(6-2-1-3-7-12)10-14-8-4-5-11(14)15/h1-10H2.
What are the key properties of 1-[[1-(bromomethyl)cyclohexyl]methyl]pyrrolidin-2-one?
1-[[1-(bromomethyl)cyclohexyl]methyl]pyrrolidin-2-one has a molecular weight of 274.20 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclohexyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 65002084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).