ethyl 5-oxo-3,4-dihydroazepine-6-carboxylate

C9H11NO3 — CID 123308222

IUPACethyl 5-oxo-3,4-dihydroazepine-6-carboxylate
SMILESCCOC(=O)C1=CN=CCCC1=O
InChIInChI=1S/C9H11NO3/c1-2-13-9(12)7-6-10-5-3-4-8(7)11/h5-6H,2-4H2,1H3
InChIKeyRULJQOMIEJPBTI-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.87
Rot. Bonds2

About ethyl 5-oxo-3,4-dihydroazepine-6-carboxylate

ethyl 5-oxo-3,4-dihydroazepine-6-carboxylate (PubChem CID 123308222) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is ethyl 5-oxo-3,4-dihydroazepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-oxo-3,4-dihydroazepine-6-carboxylate
PubChem CID123308222
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Nameethyl 5-oxo-3,4-dihydroazepine-6-carboxylate
SMILESCCOC(=O)C1=CN=CCCC1=O
InChIInChI=1S/C9H11NO3/c1-2-13-9(12)7-6-10-5-3-4-8(7)11/h5-6H,2-4H2,1H3
InChIKeyRULJQOMIEJPBTI-UHFFFAOYSA-N
XLogP0.87
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-oxo-3,4-dihydroazepine-6-carboxylate?
The IUPAC name of ethyl 5-oxo-3,4-dihydroazepine-6-carboxylate (CID 123308222) is ethyl 5-oxo-3,4-dihydroazepine-6-carboxylate.
What is the SMILES notation for ethyl 5-oxo-3,4-dihydroazepine-6-carboxylate?
The canonical SMILES for ethyl 5-oxo-3,4-dihydroazepine-6-carboxylate is CCOC(=O)C1=CN=CCCC1=O.
What is the InChIKey of ethyl 5-oxo-3,4-dihydroazepine-6-carboxylate?
The InChIKey is RULJQOMIEJPBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-2-13-9(12)7-6-10-5-3-4-8(7)11/h5-6H,2-4H2,1H3.
What are the key properties of ethyl 5-oxo-3,4-dihydroazepine-6-carboxylate?
ethyl 5-oxo-3,4-dihydroazepine-6-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-oxo-3,4-dihydroazepine-6-carboxylate is sourced from PubChem (CID 123308222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).