3-[bis(prop-2-enyl)amino]azepan-2-one

C12H20N2O — CID 67654774

IUPAC3-[bis(prop-2-enyl)amino]azepan-2-one
SMILESC=CCN(CC=C)C1CCCCNC1=O
InChIInChI=1S/C12H20N2O/c1-3-9-14(10-4-2)11-7-5-6-8-13-12(11)15/h3-4,11H,1-2,5-10H2,(H,13,15)
InChIKeyCBCFIONEJGAMTE-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.33
Rot. Bonds5

About 3-[bis(prop-2-enyl)amino]azepan-2-one

3-[bis(prop-2-enyl)amino]azepan-2-one (PubChem CID 67654774) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-[bis(prop-2-enyl)amino]azepan-2-one.

Molecular Properties

Compound Name3-[bis(prop-2-enyl)amino]azepan-2-one
PubChem CID67654774
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name3-[bis(prop-2-enyl)amino]azepan-2-one
SMILESC=CCN(CC=C)C1CCCCNC1=O
InChIInChI=1S/C12H20N2O/c1-3-9-14(10-4-2)11-7-5-6-8-13-12(11)15/h3-4,11H,1-2,5-10H2,(H,13,15)
InChIKeyCBCFIONEJGAMTE-UHFFFAOYSA-N
XLogP1.33
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[bis(prop-2-enyl)amino]azepan-2-one?
The IUPAC name of 3-[bis(prop-2-enyl)amino]azepan-2-one (CID 67654774) is 3-[bis(prop-2-enyl)amino]azepan-2-one.
What is the SMILES notation for 3-[bis(prop-2-enyl)amino]azepan-2-one?
The canonical SMILES for 3-[bis(prop-2-enyl)amino]azepan-2-one is C=CCN(CC=C)C1CCCCNC1=O.
What is the InChIKey of 3-[bis(prop-2-enyl)amino]azepan-2-one?
The InChIKey is CBCFIONEJGAMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-3-9-14(10-4-2)11-7-5-6-8-13-12(11)15/h3-4,11H,1-2,5-10H2,(H,13,15).
What are the key properties of 3-[bis(prop-2-enyl)amino]azepan-2-one?
3-[bis(prop-2-enyl)amino]azepan-2-one has a molecular weight of 208.30 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(prop-2-enyl)amino]azepan-2-one is sourced from PubChem (CID 67654774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).