5-bromo-7-methylazepan-4-one

C7H12BrNO — CID 86686063

IUPAC5-bromo-7-methylazepan-4-one
SMILESCC1CC(Br)C(=O)CCN1
InChIInChI=1S/C7H12BrNO/c1-5-4-6(8)7(10)2-3-9-5/h5-6,9H,2-4H2,1H3
InChIKeyKLPLQZHVOWDKSM-UHFFFAOYSA-N
MW206.08 g/mol
LogP1.09
Rot. Bonds

About 5-bromo-7-methylazepan-4-one

5-bromo-7-methylazepan-4-one (PubChem CID 86686063) has the molecular formula C7H12BrNO and a molecular weight of 206.08 g/mol. Its IUPAC name is 5-bromo-7-methylazepan-4-one.

Molecular Properties

Compound Name5-bromo-7-methylazepan-4-one
PubChem CID86686063
Molecular FormulaC7H12BrNO
Molecular Weight206.08 g/mol
Exact Mass205.01
IUPAC Name5-bromo-7-methylazepan-4-one
SMILESCC1CC(Br)C(=O)CCN1
InChIInChI=1S/C7H12BrNO/c1-5-4-6(8)7(10)2-3-9-5/h5-6,9H,2-4H2,1H3
InChIKeyKLPLQZHVOWDKSM-UHFFFAOYSA-N
XLogP1.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.08
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-bromo-7-methylazepan-4-one?
The IUPAC name of 5-bromo-7-methylazepan-4-one (CID 86686063) is 5-bromo-7-methylazepan-4-one.
What is the SMILES notation for 5-bromo-7-methylazepan-4-one?
The canonical SMILES for 5-bromo-7-methylazepan-4-one is CC1CC(Br)C(=O)CCN1.
What is the InChIKey of 5-bromo-7-methylazepan-4-one?
The InChIKey is KLPLQZHVOWDKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12BrNO/c1-5-4-6(8)7(10)2-3-9-5/h5-6,9H,2-4H2,1H3.
What are the key properties of 5-bromo-7-methylazepan-4-one?
5-bromo-7-methylazepan-4-one has a molecular weight of 206.08 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-methylazepan-4-one is sourced from PubChem (CID 86686063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).