1-cyclobut-2-en-1-yl-3-(methylamino)azepan-2-one

C11H18N2O — CID 22984627

IUPAC1-cyclobut-2-en-1-yl-3-(methylamino)azepan-2-one
SMILESCNC1CCCCN(C2C=CC2)C1=O
InChIInChI=1S/C11H18N2O/c1-12-10-7-2-3-8-13(11(10)14)9-5-4-6-9/h4-5,9-10,12H,2-3,6-8H2,1H3
InChIKeyFZCCAWCEQBSXSD-UHFFFAOYSA-N
MW194.28 g/mol
LogP0.92
Rot. Bonds2

About 1-cyclobut-2-en-1-yl-3-(methylamino)azepan-2-one

1-cyclobut-2-en-1-yl-3-(methylamino)azepan-2-one (PubChem CID 22984627) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-cyclobut-2-en-1-yl-3-(methylamino)azepan-2-one.

Molecular Properties

Compound Name1-cyclobut-2-en-1-yl-3-(methylamino)azepan-2-one
PubChem CID22984627
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-cyclobut-2-en-1-yl-3-(methylamino)azepan-2-one
SMILESCNC1CCCCN(C2C=CC2)C1=O
InChIInChI=1S/C11H18N2O/c1-12-10-7-2-3-8-13(11(10)14)9-5-4-6-9/h4-5,9-10,12H,2-3,6-8H2,1H3
InChIKeyFZCCAWCEQBSXSD-UHFFFAOYSA-N
XLogP0.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-cyclobut-2-en-1-yl-3-(methylamino)azepan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclobut-2-en-1-yl-3-(methylamino)azepan-2-one?
The IUPAC name of 1-cyclobut-2-en-1-yl-3-(methylamino)azepan-2-one (CID 22984627) is 1-cyclobut-2-en-1-yl-3-(methylamino)azepan-2-one.
What is the SMILES notation for 1-cyclobut-2-en-1-yl-3-(methylamino)azepan-2-one?
The canonical SMILES for 1-cyclobut-2-en-1-yl-3-(methylamino)azepan-2-one is CNC1CCCCN(C2C=CC2)C1=O.
What is the InChIKey of 1-cyclobut-2-en-1-yl-3-(methylamino)azepan-2-one?
The InChIKey is FZCCAWCEQBSXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-12-10-7-2-3-8-13(11(10)14)9-5-4-6-9/h4-5,9-10,12H,2-3,6-8H2,1H3.
What are the key properties of 1-cyclobut-2-en-1-yl-3-(methylamino)azepan-2-one?
1-cyclobut-2-en-1-yl-3-(methylamino)azepan-2-one has a molecular weight of 194.28 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobut-2-en-1-yl-3-(methylamino)azepan-2-one is sourced from PubChem (CID 22984627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).