methyl 2-(azepan-2-ylidene)acetate

C9H15NO2 — CID 67871225

IUPACmethyl 2-(azepan-2-ylidene)acetate
SMILESCOC(=O)C=C1CCCCCN1
InChIInChI=1S/C9H15NO2/c1-12-9(11)7-8-5-3-2-4-6-10-8/h7,10H,2-6H2,1H3
InChIKeyMDEQSBWUWZBGQO-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.21
Rot. Bonds1

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

methyl 2-(azepan-2-ylidene)acetate (PubChem CID 67871225) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl 2-(azepan-2-ylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(azepan-2-ylidene)acetate
PubChem CID67871225
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl 2-(azepan-2-ylidene)acetate
SMILESCOC(=O)C=C1CCCCCN1
InChIInChI=1S/C9H15NO2/c1-12-9(11)7-8-5-3-2-4-6-10-8/h7,10H,2-6H2,1H3
InChIKeyMDEQSBWUWZBGQO-UHFFFAOYSA-N
XLogP1.21
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 ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(azepan-2-ylidene)acetate?
The IUPAC name of methyl 2-(azepan-2-ylidene)acetate (CID 67871225) is methyl 2-(azepan-2-ylidene)acetate.
What is the SMILES notation for methyl 2-(azepan-2-ylidene)acetate?
The canonical SMILES for methyl 2-(azepan-2-ylidene)acetate is COC(=O)C=C1CCCCCN1.
What is the InChIKey of methyl 2-(azepan-2-ylidene)acetate?
The InChIKey is MDEQSBWUWZBGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-12-9(11)7-8-5-3-2-4-6-10-8/h7,10H,2-6H2,1H3.
What are the key properties of methyl 2-(azepan-2-ylidene)acetate?
methyl 2-(azepan-2-ylidene)acetate has a molecular weight of 169.22 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(azepan-2-ylidene)acetate is sourced from PubChem (CID 67871225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).