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

C12H20BrNO2 — CID 168503149

IUPAC4-(bromomethyl)-1-[(3-hydroxycyclohexyl)methyl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1CC1CCCC(O)C1
InChIInChI=1S/C12H20BrNO2/c13-6-10-5-12(16)14(8-10)7-9-2-1-3-11(15)4-9/h9-11,15H,1-8H2
InChIKeyLLDOENXFMOBQCC-UHFFFAOYSA-N
MW290.20 g/mol
LogP1.78
Rot. Bonds3

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

4-(bromomethyl)-1-[(3-hydroxycyclohexyl)methyl]pyrrolidin-2-one (PubChem CID 168503149) has the molecular formula C12H20BrNO2 and a molecular weight of 290.20 g/mol. Its IUPAC name is 4-(bromomethyl)-1-[(3-hydroxycyclohexyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-[(3-hydroxycyclohexyl)methyl]pyrrolidin-2-one
PubChem CID168503149
Molecular FormulaC12H20BrNO2
Molecular Weight290.20 g/mol
Exact Mass289.07
IUPAC Name4-(bromomethyl)-1-[(3-hydroxycyclohexyl)methyl]pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1CC1CCCC(O)C1
InChIInChI=1S/C12H20BrNO2/c13-6-10-5-12(16)14(8-10)7-9-2-1-3-11(15)4-9/h9-11,15H,1-8H2
InChIKeyLLDOENXFMOBQCC-UHFFFAOYSA-N
XLogP1.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.20
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-Hydroxycyclohexyl)-pyrrolidin-1-ylmethanone
CID 14875646
3-Bromo-1-[(2-hydroxycyclohexyl)methyl]pyrrolidin-2-one
CID 64912564
3-Bromo-1-[[2-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-2-one
CID 65903062
3-Bromo-1-[2-(2-hydroxyethyl)pentyl]pyrrolidin-2-one
CID 106118437
1-[(3-Hydroxycyclohexyl)methyl]-3,4-dimethylpyrrolidine-2,5-dione
CID 106131507
1-[(3-Hydroxycyclohexyl)methyl]-3-methylpyrrolidine-2,5-dione
CID 106131586
1-[(3-Hydroxycyclohexyl)methyl]-3,3-dimethylpyrrolidine-2,5-dione
CID 106131591
1-[(3-Hydroxycyclohexyl)methyl]pyrrolidine-2,5-dione
CID 106131646
1-[(3-Hydroxycyclohexyl)methyl]pyrrolidin-2-one
CID 106131668
3-Bromo-1-[(3-hydroxycyclohexyl)methyl]pyrrolidin-2-one
CID 106137661
3-Bromo-1-[(3-hydroxycyclohexyl)methyl]piperidin-2-one
CID 106137662
3-Bromo-1-[(4-hydroxycyclohexyl)methyl]pyrrolidin-2-one
CID 106137663

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-[(3-hydroxycyclohexyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-[(3-hydroxycyclohexyl)methyl]pyrrolidin-2-one (CID 168503149) is 4-(bromomethyl)-1-[(3-hydroxycyclohexyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-[(3-hydroxycyclohexyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-[(3-hydroxycyclohexyl)methyl]pyrrolidin-2-one is O=C1CC(CBr)CN1CC1CCCC(O)C1.
What is the InChIKey of 4-(bromomethyl)-1-[(3-hydroxycyclohexyl)methyl]pyrrolidin-2-one?
The InChIKey is LLDOENXFMOBQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO2/c13-6-10-5-12(16)14(8-10)7-9-2-1-3-11(15)4-9/h9-11,15H,1-8H2.
What are the key properties of 4-(bromomethyl)-1-[(3-hydroxycyclohexyl)methyl]pyrrolidin-2-one?
4-(bromomethyl)-1-[(3-hydroxycyclohexyl)methyl]pyrrolidin-2-one has a molecular weight of 290.20 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-[(3-hydroxycyclohexyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 168503149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).