3-(5-bromopentyl)azepan-2-one

C11H20BrNO — CID 100994950

IUPAC3-(5-bromopentyl)azepan-2-one
SMILESO=C1NCCCCC1CCCCCBr
InChIInChI=1S/C11H20BrNO/c12-8-4-1-2-6-10-7-3-5-9-13-11(10)14/h10H,1-9H2,(H,13,14)
InChIKeyZMTWDAVUQUBHJB-UHFFFAOYSA-N
MW262.19 g/mol
LogP2.86
Rot. Bonds5

About 3-(5-bromopentyl)azepan-2-one

3-(5-bromopentyl)azepan-2-one (PubChem CID 100994950) has the molecular formula C11H20BrNO and a molecular weight of 262.19 g/mol. Its IUPAC name is 3-(5-bromopentyl)azepan-2-one.

Molecular Properties

Compound Name3-(5-bromopentyl)azepan-2-one
PubChem CID100994950
Molecular FormulaC11H20BrNO
Molecular Weight262.19 g/mol
Exact Mass261.07
IUPAC Name3-(5-bromopentyl)azepan-2-one
SMILESO=C1NCCCCC1CCCCCBr
InChIInChI=1S/C11H20BrNO/c12-8-4-1-2-6-10-7-3-5-9-13-11(10)14/h10H,1-9H2,(H,13,14)
InChIKeyZMTWDAVUQUBHJB-UHFFFAOYSA-N
XLogP2.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromopentyl)azepan-2-one?
The IUPAC name of 3-(5-bromopentyl)azepan-2-one (CID 100994950) is 3-(5-bromopentyl)azepan-2-one.
What is the SMILES notation for 3-(5-bromopentyl)azepan-2-one?
The canonical SMILES for 3-(5-bromopentyl)azepan-2-one is O=C1NCCCCC1CCCCCBr.
What is the InChIKey of 3-(5-bromopentyl)azepan-2-one?
The InChIKey is ZMTWDAVUQUBHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO/c12-8-4-1-2-6-10-7-3-5-9-13-11(10)14/h10H,1-9H2,(H,13,14).
What are the key properties of 3-(5-bromopentyl)azepan-2-one?
3-(5-bromopentyl)azepan-2-one has a molecular weight of 262.19 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromopentyl)azepan-2-one is sourced from PubChem (CID 100994950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).