azepan-2-one;prop-1-ene

C9H17NO — CID 142225150

IUPACazepan-2-one;prop-1-ene
SMILESC=CC.O=C1CCCCCN1
InChIInChI=1S/C6H11NO.C3H6/c8-6-4-2-1-3-5-7-6;1-3-2/h1-5H2,(H,7,8);3H,1H2,2H3
InChIKeyOBFFOUYYBFOUKR-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.87
Rot. Bonds

About azepan-2-one;prop-1-ene

azepan-2-one;prop-1-ene (PubChem CID 142225150) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is azepan-2-one;prop-1-ene.

Molecular Properties

Compound Nameazepan-2-one;prop-1-ene
PubChem CID142225150
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Nameazepan-2-one;prop-1-ene
SMILESC=CC.O=C1CCCCCN1
InChIInChI=1S/C6H11NO.C3H6/c8-6-4-2-1-3-5-7-6;1-3-2/h1-5H2,(H,7,8);3H,1H2,2H3
InChIKeyOBFFOUYYBFOUKR-UHFFFAOYSA-N
XLogP1.87
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.87
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 azepan-2-one;prop-1-ene?
The IUPAC name of azepan-2-one;prop-1-ene (CID 142225150) is azepan-2-one;prop-1-ene.
What is the SMILES notation for azepan-2-one;prop-1-ene?
The canonical SMILES for azepan-2-one;prop-1-ene is C=CC.O=C1CCCCCN1.
What is the InChIKey of azepan-2-one;prop-1-ene?
The InChIKey is OBFFOUYYBFOUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.C3H6/c8-6-4-2-1-3-5-7-6;1-3-2/h1-5H2,(H,7,8);3H,1H2,2H3.
What are the key properties of azepan-2-one;prop-1-ene?
azepan-2-one;prop-1-ene has a molecular weight of 155.24 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-2-one;prop-1-ene is sourced from PubChem (CID 142225150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).