3-cyclohex-2-en-1-ylazepan-2-one

C12H19NO — CID 114620899

IUPAC3-cyclohex-2-en-1-ylazepan-2-one
SMILESO=C1NCCCCC1C1C=CCCC1
InChIInChI=1S/C12H19NO/c14-12-11(8-4-5-9-13-12)10-6-2-1-3-7-10/h2,6,10-11H,1,3-5,7-9H2,(H,13,14)
InChIKeyLIIYVKYLCAHNCE-UHFFFAOYSA-N
MW193.29 g/mol
LogP2.26
Rot. Bonds1

About 3-cyclohex-2-en-1-ylazepan-2-one

3-cyclohex-2-en-1-ylazepan-2-one (PubChem CID 114620899) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-cyclohex-2-en-1-ylazepan-2-one.

Molecular Properties

Compound Name3-cyclohex-2-en-1-ylazepan-2-one
PubChem CID114620899
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3-cyclohex-2-en-1-ylazepan-2-one
SMILESO=C1NCCCCC1C1C=CCCC1
InChIInChI=1S/C12H19NO/c14-12-11(8-4-5-9-13-12)10-6-2-1-3-7-10/h2,6,10-11H,1,3-5,7-9H2,(H,13,14)
InChIKeyLIIYVKYLCAHNCE-UHFFFAOYSA-N
XLogP2.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohex-2-en-1-ylazepan-2-one?
The IUPAC name of 3-cyclohex-2-en-1-ylazepan-2-one (CID 114620899) is 3-cyclohex-2-en-1-ylazepan-2-one.
What is the SMILES notation for 3-cyclohex-2-en-1-ylazepan-2-one?
The canonical SMILES for 3-cyclohex-2-en-1-ylazepan-2-one is O=C1NCCCCC1C1C=CCCC1.
What is the InChIKey of 3-cyclohex-2-en-1-ylazepan-2-one?
The InChIKey is LIIYVKYLCAHNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c14-12-11(8-4-5-9-13-12)10-6-2-1-3-7-10/h2,6,10-11H,1,3-5,7-9H2,(H,13,14).
What are the key properties of 3-cyclohex-2-en-1-ylazepan-2-one?
3-cyclohex-2-en-1-ylazepan-2-one has a molecular weight of 193.29 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohex-2-en-1-ylazepan-2-one is sourced from PubChem (CID 114620899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).