1-(3-bromocyclohexyl)-3-methylpyrrolidin-2-one

C11H18BrNO — CID 174389120

IUPAC1-(3-bromocyclohexyl)-3-methylpyrrolidin-2-one
SMILESCC1CCN(C2CCCC(Br)C2)C1=O
InChIInChI=1S/C11H18BrNO/c1-8-5-6-13(11(8)14)10-4-2-3-9(12)7-10/h8-10H,2-7H2,1H3
InChIKeyRSKHIZKVQZNMLD-UHFFFAOYSA-N
MW260.17 g/mol
LogP2.56
Rot. Bonds1

About 1-(3-bromocyclohexyl)-3-methylpyrrolidin-2-one

1-(3-bromocyclohexyl)-3-methylpyrrolidin-2-one (PubChem CID 174389120) has the molecular formula C11H18BrNO and a molecular weight of 260.17 g/mol. Its IUPAC name is 1-(3-bromocyclohexyl)-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-bromocyclohexyl)-3-methylpyrrolidin-2-one
PubChem CID174389120
Molecular FormulaC11H18BrNO
Molecular Weight260.17 g/mol
Exact Mass259.06
IUPAC Name1-(3-bromocyclohexyl)-3-methylpyrrolidin-2-one
SMILESCC1CCN(C2CCCC(Br)C2)C1=O
InChIInChI=1S/C11H18BrNO/c1-8-5-6-13(11(8)14)10-4-2-3-9(12)7-10/h8-10H,2-7H2,1H3
InChIKeyRSKHIZKVQZNMLD-UHFFFAOYSA-N
XLogP2.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 52.56
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-(3-bromocyclohexyl)-3-methylpyrrolidin-2-one?
The IUPAC name of 1-(3-bromocyclohexyl)-3-methylpyrrolidin-2-one (CID 174389120) is 1-(3-bromocyclohexyl)-3-methylpyrrolidin-2-one.
What is the SMILES notation for 1-(3-bromocyclohexyl)-3-methylpyrrolidin-2-one?
The canonical SMILES for 1-(3-bromocyclohexyl)-3-methylpyrrolidin-2-one is CC1CCN(C2CCCC(Br)C2)C1=O.
What is the InChIKey of 1-(3-bromocyclohexyl)-3-methylpyrrolidin-2-one?
The InChIKey is RSKHIZKVQZNMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO/c1-8-5-6-13(11(8)14)10-4-2-3-9(12)7-10/h8-10H,2-7H2,1H3.
What are the key properties of 1-(3-bromocyclohexyl)-3-methylpyrrolidin-2-one?
1-(3-bromocyclohexyl)-3-methylpyrrolidin-2-one has a molecular weight of 260.17 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromocyclohexyl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 174389120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).