3-bromoazepan-2-one

C6H10BrNO — CID 11030635

IUPAC3-bromoazepan-2-one
SMILESO=C1NCCCCC1Br
InChIInChI=1S/C6H10BrNO/c7-5-3-1-2-4-8-6(5)9/h5H,1-4H2,(H,8,9)
InChIKeyZOGNPJHCXKAYAJ-UHFFFAOYSA-N
MW192.06 g/mol
LogP1.05
Rot. Bonds

About 3-bromoazepan-2-one

3-bromoazepan-2-one (PubChem CID 11030635) has the molecular formula C6H10BrNO and a molecular weight of 192.06 g/mol. Its IUPAC name is 3-bromoazepan-2-one.

Molecular Properties

Compound Name3-bromoazepan-2-one
PubChem CID11030635
Molecular FormulaC6H10BrNO
Molecular Weight192.06 g/mol
Exact Mass190.99
IUPAC Name3-bromoazepan-2-one
SMILESO=C1NCCCCC1Br
InChIInChI=1S/C6H10BrNO/c7-5-3-1-2-4-8-6(5)9/h5H,1-4H2,(H,8,9)
InChIKeyZOGNPJHCXKAYAJ-UHFFFAOYSA-N
XLogP1.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.06
LogP ≤ 51.05
H-Bond Donors ≤ 51
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 3-bromoazepan-2-one?
The IUPAC name of 3-bromoazepan-2-one (CID 11030635) is 3-bromoazepan-2-one.
What is the SMILES notation for 3-bromoazepan-2-one?
The canonical SMILES for 3-bromoazepan-2-one is O=C1NCCCCC1Br.
What is the InChIKey of 3-bromoazepan-2-one?
The InChIKey is ZOGNPJHCXKAYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10BrNO/c7-5-3-1-2-4-8-6(5)9/h5H,1-4H2,(H,8,9).
What are the key properties of 3-bromoazepan-2-one?
3-bromoazepan-2-one has a molecular weight of 192.06 g/mol, XLogP of 1.05, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoazepan-2-one is sourced from PubChem (CID 11030635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).