3-bromo-1-cyclopropylpiperidin-2-one

C8H12BrNO — CID 22403739

IUPAC3-bromo-1-cyclopropylpiperidin-2-one
SMILESO=C1C(Br)CCCN1C1CC1
InChIInChI=1S/C8H12BrNO/c9-7-2-1-5-10(8(7)11)6-3-4-6/h6-7H,1-5H2
InChIKeyNPQBMXMVPOYQLP-UHFFFAOYSA-N
MW218.09 g/mol
LogP1.53
Rot. Bonds1

About 3-bromo-1-cyclopropylpiperidin-2-one

3-bromo-1-cyclopropylpiperidin-2-one (PubChem CID 22403739) has the molecular formula C8H12BrNO and a molecular weight of 218.09 g/mol. Its IUPAC name is 3-bromo-1-cyclopropylpiperidin-2-one.

Molecular Properties

Compound Name3-bromo-1-cyclopropylpiperidin-2-one
PubChem CID22403739
Molecular FormulaC8H12BrNO
Molecular Weight218.09 g/mol
Exact Mass217.01
IUPAC Name3-bromo-1-cyclopropylpiperidin-2-one
SMILESO=C1C(Br)CCCN1C1CC1
InChIInChI=1S/C8H12BrNO/c9-7-2-1-5-10(8(7)11)6-3-4-6/h6-7H,1-5H2
InChIKeyNPQBMXMVPOYQLP-UHFFFAOYSA-N
XLogP1.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.09
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-1-cyclopropylpiperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-cyclopropylpiperidin-2-one?
The IUPAC name of 3-bromo-1-cyclopropylpiperidin-2-one (CID 22403739) is 3-bromo-1-cyclopropylpiperidin-2-one.
What is the SMILES notation for 3-bromo-1-cyclopropylpiperidin-2-one?
The canonical SMILES for 3-bromo-1-cyclopropylpiperidin-2-one is O=C1C(Br)CCCN1C1CC1.
What is the InChIKey of 3-bromo-1-cyclopropylpiperidin-2-one?
The InChIKey is NPQBMXMVPOYQLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrNO/c9-7-2-1-5-10(8(7)11)6-3-4-6/h6-7H,1-5H2.
What are the key properties of 3-bromo-1-cyclopropylpiperidin-2-one?
3-bromo-1-cyclopropylpiperidin-2-one has a molecular weight of 218.09 g/mol, XLogP of 1.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-cyclopropylpiperidin-2-one is sourced from PubChem (CID 22403739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).