2-methylazepan-4-one;hydrochloride

C7H14ClNO — CID 164872779

IUPAC2-methylazepan-4-one;hydrochloride
SMILESCC1CC(=O)CCCN1.Cl
InChIInChI=1S/C7H13NO.ClH/c1-6-5-7(9)3-2-4-8-6;/h6,8H,2-5H2,1H3;1H
InChIKeyOXSVTAIQFUFEJY-UHFFFAOYSA-N
MW163.65 g/mol
LogP1.14
Rot. Bonds

About 2-methylazepan-4-one;hydrochloride

2-methylazepan-4-one;hydrochloride (PubChem CID 164872779) has the molecular formula C7H14ClNO and a molecular weight of 163.65 g/mol. Its IUPAC name is 2-methylazepan-4-one;hydrochloride.

Molecular Properties

Compound Name2-methylazepan-4-one;hydrochloride
PubChem CID164872779
Molecular FormulaC7H14ClNO
Molecular Weight163.65 g/mol
Exact Mass163.08
IUPAC Name2-methylazepan-4-one;hydrochloride
SMILESCC1CC(=O)CCCN1.Cl
InChIInChI=1S/C7H13NO.ClH/c1-6-5-7(9)3-2-4-8-6;/h6,8H,2-5H2,1H3;1H
InChIKeyOXSVTAIQFUFEJY-UHFFFAOYSA-N
XLogP1.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.65
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylazepan-4-one;hydrochloride?
The IUPAC name of 2-methylazepan-4-one;hydrochloride (CID 164872779) is 2-methylazepan-4-one;hydrochloride.
What is the SMILES notation for 2-methylazepan-4-one;hydrochloride?
The canonical SMILES for 2-methylazepan-4-one;hydrochloride is CC1CC(=O)CCCN1.Cl.
What is the InChIKey of 2-methylazepan-4-one;hydrochloride?
The InChIKey is OXSVTAIQFUFEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.ClH/c1-6-5-7(9)3-2-4-8-6;/h6,8H,2-5H2,1H3;1H.
What are the key properties of 2-methylazepan-4-one;hydrochloride?
2-methylazepan-4-one;hydrochloride has a molecular weight of 163.65 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylazepan-4-one;hydrochloride is sourced from PubChem (CID 164872779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).