3-bromo-azacycloundecan-2-one

C10H18BrNO — CID 119089730

IUPAC3-bromo-azacycloundecan-2-one
SMILESO=C1NCCCCCCCCC1Br
InChIInChI=1S/C10H18BrNO/c11-9-7-5-3-1-2-4-6-8-12-10(9)13/h9H,1-8H2,(H,12,13)
InChIKeyWCLVRABDMHQKCG-UHFFFAOYSA-N
MW248.16 g/mol
LogP2.61
Rot. Bonds

About 3-bromo-azacycloundecan-2-one

3-bromo-azacycloundecan-2-one (PubChem CID 119089730) has the molecular formula C10H18BrNO and a molecular weight of 248.16 g/mol. Its IUPAC name is 3-bromo-azacycloundecan-2-one.

Molecular Properties

Compound Name3-bromo-azacycloundecan-2-one
PubChem CID119089730
Molecular FormulaC10H18BrNO
Molecular Weight248.16 g/mol
Exact Mass247.06
IUPAC Name3-bromo-azacycloundecan-2-one
SMILESO=C1NCCCCCCCCC1Br
InChIInChI=1S/C10H18BrNO/c11-9-7-5-3-1-2-4-6-8-12-10(9)13/h9H,1-8H2,(H,12,13)
InChIKeyWCLVRABDMHQKCG-UHFFFAOYSA-N
XLogP2.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.16
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-bromo-azacycloundecan-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

Related Compounds

3-chloroazocan-2-one
CID 12706376
3-methyl-azacycloundecan-2-one
CID 118421477
3-methylazonan-2-one
CID 59032742
3-methylazepan-2-one
CID 581216
3-aminoazepan-2-one;nickel
CID 88838711
3-bromo-8-methylazocan-2-one
CID 23322544
3-methylazepan-2-one;molecular hydrogen
CID 142072840
(3S)-3-cyclohexylpiperidin-2-one
CID 124514859
(3R)-3-[amino(cyclopropyl)methyl]azepan-2-one
CID 68800299
3-(1-aminoethyl)azocan-2-one
CID 23959350
3-(2,2-dimethylhydrazinyl)azepan-2-one
CID 83014560
3-(cyclohexylmethyl)piperidin-2-one
CID 104679133

Frequently Asked Questions

What is the IUPAC name of 3-bromo-azacycloundecan-2-one?
The IUPAC name of 3-bromo-azacycloundecan-2-one (CID 119089730) is 3-bromo-azacycloundecan-2-one.
What is the SMILES notation for 3-bromo-azacycloundecan-2-one?
The canonical SMILES for 3-bromo-azacycloundecan-2-one is O=C1NCCCCCCCCC1Br.
What is the InChIKey of 3-bromo-azacycloundecan-2-one?
The InChIKey is WCLVRABDMHQKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BrNO/c11-9-7-5-3-1-2-4-6-8-12-10(9)13/h9H,1-8H2,(H,12,13).
What are the key properties of 3-bromo-azacycloundecan-2-one?
3-bromo-azacycloundecan-2-one has a molecular weight of 248.16 g/mol, XLogP of 2.61, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-azacycloundecan-2-one is sourced from PubChem (CID 119089730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).