1-(azepan-1-yl)-2-chloropropan-1-one

C9H16ClNO — CID 14209027

IUPAC1-(azepan-1-yl)-2-chloropropan-1-one
SMILESCC(Cl)C(=O)N1CCCCCC1
InChIInChI=1S/C9H16ClNO/c1-8(10)9(12)11-6-4-2-3-5-7-11/h8H,2-7H2,1H3
InChIKeyFZICYJAARJPVGH-UHFFFAOYSA-N
MW189.69 g/mol
LogP2.02
Rot. Bonds1

About 1-(azepan-1-yl)-2-chloropropan-1-one

1-(azepan-1-yl)-2-chloropropan-1-one (PubChem CID 14209027) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-chloropropan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-chloropropan-1-one
PubChem CID14209027
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name1-(azepan-1-yl)-2-chloropropan-1-one
SMILESCC(Cl)C(=O)N1CCCCCC1
InChIInChI=1S/C9H16ClNO/c1-8(10)9(12)11-6-4-2-3-5-7-11/h8H,2-7H2,1H3
InChIKeyFZICYJAARJPVGH-UHFFFAOYSA-N
XLogP2.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-chloropropan-1-one?
The IUPAC name of 1-(azepan-1-yl)-2-chloropropan-1-one (CID 14209027) is 1-(azepan-1-yl)-2-chloropropan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-2-chloropropan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-2-chloropropan-1-one is CC(Cl)C(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-chloropropan-1-one?
The InChIKey is FZICYJAARJPVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO/c1-8(10)9(12)11-6-4-2-3-5-7-11/h8H,2-7H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-chloropropan-1-one?
1-(azepan-1-yl)-2-chloropropan-1-one has a molecular weight of 189.69 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-chloropropan-1-one is sourced from PubChem (CID 14209027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).