ethyl 2-oxo-3H-azepine-1-carboxylate

C9H11NO3 — CID 142847563

IUPACethyl 2-oxo-3H-azepine-1-carboxylate
SMILESCCOC(=O)N1C=CC=CCC1=O
InChIInChI=1S/C9H11NO3/c1-2-13-9(12)10-7-5-3-4-6-8(10)11/h3-5,7H,2,6H2,1H3
InChIKeyIVFMTNYBHBDLMS-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.45
Rot. Bonds1

About ethyl 2-oxo-3H-azepine-1-carboxylate

ethyl 2-oxo-3H-azepine-1-carboxylate (PubChem CID 142847563) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is ethyl 2-oxo-3H-azepine-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-3H-azepine-1-carboxylate
PubChem CID142847563
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Nameethyl 2-oxo-3H-azepine-1-carboxylate
SMILESCCOC(=O)N1C=CC=CCC1=O
InChIInChI=1S/C9H11NO3/c1-2-13-9(12)10-7-5-3-4-6-8(10)11/h3-5,7H,2,6H2,1H3
InChIKeyIVFMTNYBHBDLMS-UHFFFAOYSA-N
XLogP1.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-3H-azepine-1-carboxylate?
The IUPAC name of ethyl 2-oxo-3H-azepine-1-carboxylate (CID 142847563) is ethyl 2-oxo-3H-azepine-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-3H-azepine-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-3H-azepine-1-carboxylate is CCOC(=O)N1C=CC=CCC1=O.
What is the InChIKey of ethyl 2-oxo-3H-azepine-1-carboxylate?
The InChIKey is IVFMTNYBHBDLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-2-13-9(12)10-7-5-3-4-6-8(10)11/h3-5,7H,2,6H2,1H3.
What are the key properties of ethyl 2-oxo-3H-azepine-1-carboxylate?
ethyl 2-oxo-3H-azepine-1-carboxylate has a molecular weight of 181.19 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-3H-azepine-1-carboxylate is sourced from PubChem (CID 142847563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).