ethyl 4H-azepine-6-carboxylate

C9H11NO2 — CID 142907848

IUPACethyl 4H-azepine-6-carboxylate
SMILESCCOC(=O)C1=CCC=CN=C1
InChIInChI=1S/C9H11NO2/c1-2-12-9(11)8-5-3-4-6-10-7-8/h4-7H,2-3H2,1H3
InChIKeyXGOGVTTUZRQVOX-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.46
Rot. Bonds2

About ethyl 4H-azepine-6-carboxylate

ethyl 4H-azepine-6-carboxylate (PubChem CID 142907848) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is ethyl 4H-azepine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4H-azepine-6-carboxylate
PubChem CID142907848
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Nameethyl 4H-azepine-6-carboxylate
SMILESCCOC(=O)C1=CCC=CN=C1
InChIInChI=1S/C9H11NO2/c1-2-12-9(11)8-5-3-4-6-10-7-8/h4-7H,2-3H2,1H3
InChIKeyXGOGVTTUZRQVOX-UHFFFAOYSA-N
XLogP1.46
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4H-azepine-6-carboxylate?
The IUPAC name of ethyl 4H-azepine-6-carboxylate (CID 142907848) is ethyl 4H-azepine-6-carboxylate.
What is the SMILES notation for ethyl 4H-azepine-6-carboxylate?
The canonical SMILES for ethyl 4H-azepine-6-carboxylate is CCOC(=O)C1=CCC=CN=C1.
What is the InChIKey of ethyl 4H-azepine-6-carboxylate?
The InChIKey is XGOGVTTUZRQVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-12-9(11)8-5-3-4-6-10-7-8/h4-7H,2-3H2,1H3.
What are the key properties of ethyl 4H-azepine-6-carboxylate?
ethyl 4H-azepine-6-carboxylate has a molecular weight of 165.19 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4H-azepine-6-carboxylate is sourced from PubChem (CID 142907848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).