ethyl 2-(azepan-2-ylidene)acetate

C10H17NO2 — CID 2797273

IUPACethyl 2-(azepan-2-ylidene)acetate
SMILESCCOC(=O)C=C1CCCCCN1
InChIInChI=1S/C10H17NO2/c1-2-13-10(12)8-9-6-4-3-5-7-11-9/h8,11H,2-7H2,1H3
InChIKeyBRZCSNCXDNQBNN-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.60
Rot. Bonds2

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

ethyl 2-(azepan-2-ylidene)acetate (PubChem CID 2797273) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is ethyl 2-(azepan-2-ylidene)acetate.

Molecular Properties

Compound Nameethyl 2-(azepan-2-ylidene)acetate
PubChem CID2797273
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameethyl 2-(azepan-2-ylidene)acetate
SMILESCCOC(=O)C=C1CCCCCN1
InChIInChI=1S/C10H17NO2/c1-2-13-10(12)8-9-6-4-3-5-7-11-9/h8,11H,2-7H2,1H3
InChIKeyBRZCSNCXDNQBNN-UHFFFAOYSA-N
XLogP1.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.60
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 ethyl 2-(azepan-2-ylidene)acetate?
The IUPAC name of ethyl 2-(azepan-2-ylidene)acetate (CID 2797273) is ethyl 2-(azepan-2-ylidene)acetate.
What is the SMILES notation for ethyl 2-(azepan-2-ylidene)acetate?
The canonical SMILES for ethyl 2-(azepan-2-ylidene)acetate is CCOC(=O)C=C1CCCCCN1.
What is the InChIKey of ethyl 2-(azepan-2-ylidene)acetate?
The InChIKey is BRZCSNCXDNQBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-13-10(12)8-9-6-4-3-5-7-11-9/h8,11H,2-7H2,1H3.
What are the key properties of ethyl 2-(azepan-2-ylidene)acetate?
ethyl 2-(azepan-2-ylidene)acetate has a molecular weight of 183.25 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(azepan-2-ylidene)acetate is sourced from PubChem (CID 2797273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).