methyl (2E)-2-(azepan-4-ylidene)acetate

C9H15NO2 — CID 83846133

IUPACmethyl (2E)-2-(azepan-4-ylidene)acetate
SMILESCOC(=O)/C=C1\CCCNCC1
InChIInChI=1S/C9H15NO2/c1-12-9(11)7-8-3-2-5-10-6-4-8/h7,10H,2-6H2,1H3/b8-7+
InChIKeyONUXZNWLJGRZRP-BQYQJAHWSA-N
MW169.22 g/mol
LogP0.86
Rot. Bonds1

About methyl (2E)-2-(azepan-4-ylidene)acetate

methyl (2E)-2-(azepan-4-ylidene)acetate (PubChem CID 83846133) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl (2E)-2-(azepan-4-ylidene)acetate.

Molecular Properties

Compound Namemethyl (2E)-2-(azepan-4-ylidene)acetate
PubChem CID83846133
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl (2E)-2-(azepan-4-ylidene)acetate
SMILESCOC(=O)/C=C1\CCCNCC1
InChIInChI=1S/C9H15NO2/c1-12-9(11)7-8-3-2-5-10-6-4-8/h7,10H,2-6H2,1H3/b8-7+
InChIKeyONUXZNWLJGRZRP-BQYQJAHWSA-N
XLogP0.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2E)-2-(azepan-4-ylidene)acetate 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 methyl (2E)-2-(azepan-4-ylidene)acetate?
The IUPAC name of methyl (2E)-2-(azepan-4-ylidene)acetate (CID 83846133) is methyl (2E)-2-(azepan-4-ylidene)acetate.
What is the SMILES notation for methyl (2E)-2-(azepan-4-ylidene)acetate?
The canonical SMILES for methyl (2E)-2-(azepan-4-ylidene)acetate is COC(=O)/C=C1\CCCNCC1.
What is the InChIKey of methyl (2E)-2-(azepan-4-ylidene)acetate?
The InChIKey is ONUXZNWLJGRZRP-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H15NO2/c1-12-9(11)7-8-3-2-5-10-6-4-8/h7,10H,2-6H2,1H3/b8-7+.
What are the key properties of methyl (2E)-2-(azepan-4-ylidene)acetate?
methyl (2E)-2-(azepan-4-ylidene)acetate has a molecular weight of 169.22 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(azepan-4-ylidene)acetate is sourced from PubChem (CID 83846133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).