ethyl azepine-1-carboxylate

C9H11NO2 — CID 564215

IUPACethyl azepine-1-carboxylate
SMILESCCOC(=O)N1C=CC=CC=C1
InChIInChI=1S/C9H11NO2/c1-2-12-9(11)10-7-5-3-4-6-8-10/h3-8H,2H2,1H3
InChIKeyCABWYTRTVSNYIF-UHFFFAOYSA-N
MW165.19 g/mol
LogP2.04
Rot. Bonds1

About ethyl azepine-1-carboxylate

ethyl azepine-1-carboxylate (PubChem CID 564215) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is ethyl azepine-1-carboxylate.

Molecular Properties

Compound Nameethyl azepine-1-carboxylate
PubChem CID564215
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Nameethyl azepine-1-carboxylate
SMILESCCOC(=O)N1C=CC=CC=C1
InChIInChI=1S/C9H11NO2/c1-2-12-9(11)10-7-5-3-4-6-8-10/h3-8H,2H2,1H3
InChIKeyCABWYTRTVSNYIF-UHFFFAOYSA-N
XLogP2.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl azepine-1-carboxylate?
The IUPAC name of ethyl azepine-1-carboxylate (CID 564215) is ethyl azepine-1-carboxylate.
What is the SMILES notation for ethyl azepine-1-carboxylate?
The canonical SMILES for ethyl azepine-1-carboxylate is CCOC(=O)N1C=CC=CC=C1.
What is the InChIKey of ethyl azepine-1-carboxylate?
The InChIKey is CABWYTRTVSNYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-12-9(11)10-7-5-3-4-6-8-10/h3-8H,2H2,1H3.
What are the key properties of ethyl azepine-1-carboxylate?
ethyl azepine-1-carboxylate has a molecular weight of 165.19 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl azepine-1-carboxylate is sourced from PubChem (CID 564215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).