1-(3-chloropropyl)azepan-2-one

C9H16ClNO — CID 14811847

IUPAC1-(3-chloropropyl)azepan-2-one
SMILESO=C1CCCCCN1CCCCl
InChIInChI=1S/C9H16ClNO/c10-6-4-8-11-7-3-1-2-5-9(11)12/h1-8H2
InChIKeyJMCZMJSMDZZMMD-UHFFFAOYSA-N
MW189.69 g/mol
LogP2.02
Rot. Bonds3

About 1-(3-chloropropyl)azepan-2-one

1-(3-chloropropyl)azepan-2-one (PubChem CID 14811847) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is 1-(3-chloropropyl)azepan-2-one.

Molecular Properties

Compound Name1-(3-chloropropyl)azepan-2-one
PubChem CID14811847
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name1-(3-chloropropyl)azepan-2-one
SMILESO=C1CCCCCN1CCCCl
InChIInChI=1S/C9H16ClNO/c10-6-4-8-11-7-3-1-2-5-9(11)12/h1-8H2
InChIKeyJMCZMJSMDZZMMD-UHFFFAOYSA-N
XLogP2.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(chloromethyl)azonan-2-one
CID 23348579
1-(4-hydroxybutyl)azepan-2-one
CID 43509760
1-[3-[3-(2-oxopiperidin-1-yl)propoxy]propyl]azepan-2-one
CID 67617562
1-(6-bromohexyl)azepan-2-one
CID 71348361
2-chloro-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 54592450
1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one
CID 67613855
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
4-(2-oxoazepan-1-yl)butanamide
CID 90945049
1-[3-[4-(2-oxopyrrolidin-1-yl)butoxy]propyl]azepan-2-one
CID 67617639
1-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]propyl]azepan-2-one
CID 67625232
1-[(2-oxoazepan-1-yl)methyl]azepan-2-one
CID 11746692
4-(2-oxopiperidin-1-yl)butanoic acid
CID 12842029

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)azepan-2-one?
The IUPAC name of 1-(3-chloropropyl)azepan-2-one (CID 14811847) is 1-(3-chloropropyl)azepan-2-one.
What is the SMILES notation for 1-(3-chloropropyl)azepan-2-one?
The canonical SMILES for 1-(3-chloropropyl)azepan-2-one is O=C1CCCCCN1CCCCl.
What is the InChIKey of 1-(3-chloropropyl)azepan-2-one?
The InChIKey is JMCZMJSMDZZMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO/c10-6-4-8-11-7-3-1-2-5-9(11)12/h1-8H2.
What are the key properties of 1-(3-chloropropyl)azepan-2-one?
1-(3-chloropropyl)azepan-2-one has a molecular weight of 189.69 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)azepan-2-one is sourced from PubChem (CID 14811847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).