1,4-bis(ethenyl)azepan-2-one

C10H15NO — CID 45088847

IUPAC1,4-bis(ethenyl)azepan-2-one
SMILESC=CC1CCCN(C=C)C(=O)C1
InChIInChI=1S/C10H15NO/c1-3-9-6-5-7-11(4-2)10(12)8-9/h3-4,9H,1-2,5-8H2
InChIKeyBWVRUWDSINSRLF-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.94
Rot. Bonds2

About 1,4-bis(ethenyl)azepan-2-one

1,4-bis(ethenyl)azepan-2-one (PubChem CID 45088847) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 1,4-bis(ethenyl)azepan-2-one.

Molecular Properties

Compound Name1,4-bis(ethenyl)azepan-2-one
PubChem CID45088847
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name1,4-bis(ethenyl)azepan-2-one
SMILESC=CC1CCCN(C=C)C(=O)C1
InChIInChI=1S/C10H15NO/c1-3-9-6-5-7-11(4-2)10(12)8-9/h3-4,9H,1-2,5-8H2
InChIKeyBWVRUWDSINSRLF-UHFFFAOYSA-N
XLogP1.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
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 1,4-bis(ethenyl)azepan-2-one?
The IUPAC name of 1,4-bis(ethenyl)azepan-2-one (CID 45088847) is 1,4-bis(ethenyl)azepan-2-one.
What is the SMILES notation for 1,4-bis(ethenyl)azepan-2-one?
The canonical SMILES for 1,4-bis(ethenyl)azepan-2-one is C=CC1CCCN(C=C)C(=O)C1.
What is the InChIKey of 1,4-bis(ethenyl)azepan-2-one?
The InChIKey is BWVRUWDSINSRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-3-9-6-5-7-11(4-2)10(12)8-9/h3-4,9H,1-2,5-8H2.
What are the key properties of 1,4-bis(ethenyl)azepan-2-one?
1,4-bis(ethenyl)azepan-2-one has a molecular weight of 165.24 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(ethenyl)azepan-2-one is sourced from PubChem (CID 45088847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).