3-methylideneazocan-2-one

C8H13NO — CID 53387964

IUPAC3-methylideneazocan-2-one
SMILESC=C1CCCCCNC1=O
InChIInChI=1S/C8H13NO/c1-7-5-3-2-4-6-9-8(7)10/h1-6H2,(H,9,10)
InChIKeyKUGPVNDRRMDCSE-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.23
Rot. Bonds

About 3-methylideneazocan-2-one

3-methylideneazocan-2-one (PubChem CID 53387964) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 3-methylideneazocan-2-one.

Molecular Properties

Compound Name3-methylideneazocan-2-one
PubChem CID53387964
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name3-methylideneazocan-2-one
SMILESC=C1CCCCCNC1=O
InChIInChI=1S/C8H13NO/c1-7-5-3-2-4-6-9-8(7)10/h1-6H2,(H,9,10)
InChIKeyKUGPVNDRRMDCSE-UHFFFAOYSA-N
XLogP1.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-methylideneazocan-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

Related Compounds

azepan-2-one;cyclohexane
CID 70248400
azocan-2-one
CID 12657
azacyclotetracosan-2-one
CID 102100276
magnesium azepan-2-one
CID 18987030
azepan-2-one;pyrrolidin-2-one
CID 22023756
bis(azepan-2-one);dihydrochloride
CID 158190902
CID 70405773
CID 70405773
CID 176950935
CID 176950935
ethane;2-methylideneazepane
CID 91022127
azepan-2-one;ethane
CID 91592472
piperidin-2-one;dihydrate
CID 78060658
CID 77217086
CID 77217086

Frequently Asked Questions

What is the IUPAC name of 3-methylideneazocan-2-one?
The IUPAC name of 3-methylideneazocan-2-one (CID 53387964) is 3-methylideneazocan-2-one.
What is the SMILES notation for 3-methylideneazocan-2-one?
The canonical SMILES for 3-methylideneazocan-2-one is C=C1CCCCCNC1=O.
What is the InChIKey of 3-methylideneazocan-2-one?
The InChIKey is KUGPVNDRRMDCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-7-5-3-2-4-6-9-8(7)10/h1-6H2,(H,9,10).
What are the key properties of 3-methylideneazocan-2-one?
3-methylideneazocan-2-one has a molecular weight of 139.20 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylideneazocan-2-one is sourced from PubChem (CID 53387964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).