1-(6-bromohexyl)azepan-2-one

C12H22BrNO — CID 71348361

IUPAC1-(6-bromohexyl)azepan-2-one
SMILESO=C1CCCCCN1CCCCCCBr
InChIInChI=1S/C12H22BrNO/c13-9-5-1-2-6-10-14-11-7-3-4-8-12(14)15/h1-11H2
InChIKeyCBFFGZTWSBYLPO-UHFFFAOYSA-N
MW276.22 g/mol
LogP3.34
Rot. Bonds6

About 1-(6-bromohexyl)azepan-2-one

1-(6-bromohexyl)azepan-2-one (PubChem CID 71348361) has the molecular formula C12H22BrNO and a molecular weight of 276.22 g/mol. Its IUPAC name is 1-(6-bromohexyl)azepan-2-one.

Molecular Properties

Compound Name1-(6-bromohexyl)azepan-2-one
PubChem CID71348361
Molecular FormulaC12H22BrNO
Molecular Weight276.22 g/mol
Exact Mass275.09
IUPAC Name1-(6-bromohexyl)azepan-2-one
SMILESO=C1CCCCCN1CCCCCCBr
InChIInChI=1S/C12H22BrNO/c13-9-5-1-2-6-10-14-11-7-3-4-8-12(14)15/h1-11H2
InChIKeyCBFFGZTWSBYLPO-UHFFFAOYSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(6-bromohexyl)azepan-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

1-(4-hydroxybutyl)azepan-2-one
CID 43509760
1-(3-chloropropyl)azepan-2-one
CID 14811847
4-(2-oxoazepan-1-yl)butanamide
CID 90945049
1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one
CID 159014559
1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one
CID 67613855
1-[3-[3-(2-oxopiperidin-1-yl)propoxy]propyl]azepan-2-one
CID 67617562
1-[3-[4-(2-oxopyrrolidin-1-yl)butoxy]propyl]azepan-2-one
CID 67617639
1-undec-10-enylpiperidin-2-one
CID 23295884
4-(2-oxopiperidin-1-yl)butanoic acid
CID 12842029
5-(2-oxopiperidin-1-yl)pentanenitrile
CID 11412726
azane;1-(2-bromoethyl)pyrrolidin-2-one
CID 174693933
1-[(E)-octadec-9-enyl]azepan-2-one
CID 22476676

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromohexyl)azepan-2-one?
The IUPAC name of 1-(6-bromohexyl)azepan-2-one (CID 71348361) is 1-(6-bromohexyl)azepan-2-one.
What is the SMILES notation for 1-(6-bromohexyl)azepan-2-one?
The canonical SMILES for 1-(6-bromohexyl)azepan-2-one is O=C1CCCCCN1CCCCCCBr.
What is the InChIKey of 1-(6-bromohexyl)azepan-2-one?
The InChIKey is CBFFGZTWSBYLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO/c13-9-5-1-2-6-10-14-11-7-3-4-8-12(14)15/h1-11H2.
What are the key properties of 1-(6-bromohexyl)azepan-2-one?
1-(6-bromohexyl)azepan-2-one has a molecular weight of 276.22 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromohexyl)azepan-2-one is sourced from PubChem (CID 71348361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).