1-(azepan-1-yl)-2-chloro-2-cyclopentylethanone

C13H22ClNO — CID 62225378

IUPAC1-(azepan-1-yl)-2-chloro-2-cyclopentylethanone
SMILESO=C(C(Cl)C1CCCC1)N1CCCCCC1
InChIInChI=1S/C13H22ClNO/c14-12(11-7-3-4-8-11)13(16)15-9-5-1-2-6-10-15/h11-12H,1-10H2
InChIKeyOKMBDQSKRNYPEP-UHFFFAOYSA-N
MW243.78 g/mol
LogP3.19
Rot. Bonds2

About 1-(azepan-1-yl)-2-chloro-2-cyclopentylethanone

1-(azepan-1-yl)-2-chloro-2-cyclopentylethanone (PubChem CID 62225378) has the molecular formula C13H22ClNO and a molecular weight of 243.78 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-chloro-2-cyclopentylethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-chloro-2-cyclopentylethanone
PubChem CID62225378
Molecular FormulaC13H22ClNO
Molecular Weight243.78 g/mol
Exact Mass243.14
IUPAC Name1-(azepan-1-yl)-2-chloro-2-cyclopentylethanone
SMILESO=C(C(Cl)C1CCCC1)N1CCCCCC1
InChIInChI=1S/C13H22ClNO/c14-12(11-7-3-4-8-11)13(16)15-9-5-1-2-6-10-15/h11-12H,1-10H2
InChIKeyOKMBDQSKRNYPEP-UHFFFAOYSA-N
XLogP3.19
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.78
LogP ≤ 53.19
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

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2-(cyclopentylamino)-1-piperidin-1-ylpropan-1-one
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(2S)-3-cyclohexyl-2-hydroxy-1-piperidin-1-ylpropan-1-one
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1-(azepan-1-yl)-2-(cyclopentylamino)propan-1-one
CID 43087090
2-chloro-1-pyrrolidin-1-ylpropan-1-one
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2-chloro-N-cyclohexyl-2-cyclopentylacetamide
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2-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-cyclopentyl-1-piperidin-1-ylethanone
CID 24719805
2-(aminomethyl)-3-cyclooctyl-1-pyrrolidin-1-ylpropan-1-one
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CID 175285259

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-chloro-2-cyclopentylethanone?
The IUPAC name of 1-(azepan-1-yl)-2-chloro-2-cyclopentylethanone (CID 62225378) is 1-(azepan-1-yl)-2-chloro-2-cyclopentylethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-chloro-2-cyclopentylethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-chloro-2-cyclopentylethanone is O=C(C(Cl)C1CCCC1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-chloro-2-cyclopentylethanone?
The InChIKey is OKMBDQSKRNYPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNO/c14-12(11-7-3-4-8-11)13(16)15-9-5-1-2-6-10-15/h11-12H,1-10H2.
What are the key properties of 1-(azepan-1-yl)-2-chloro-2-cyclopentylethanone?
1-(azepan-1-yl)-2-chloro-2-cyclopentylethanone has a molecular weight of 243.78 g/mol, XLogP of 3.19, 2 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-chloro-2-cyclopentylethanone is sourced from PubChem (CID 62225378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).