diethyl 1H-azepine-2,6-dicarboxylate

C12H15NO4 — CID 142687005

IUPACdiethyl 1H-azepine-2,6-dicarboxylate
SMILESCCOC(=O)C1=CNC(C(=O)OCC)=CC=C1
InChIInChI=1S/C12H15NO4/c1-3-16-11(14)9-6-5-7-10(13-8-9)12(15)17-4-2/h5-8,13H,3-4H2,1-2H3
InChIKeyWSUGCTRWGJIEJD-UHFFFAOYSA-N
MW237.25 g/mol
LogP1.04
Rot. Bonds4

About diethyl 1H-azepine-2,6-dicarboxylate

diethyl 1H-azepine-2,6-dicarboxylate (PubChem CID 142687005) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is diethyl 1H-azepine-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1H-azepine-2,6-dicarboxylate
PubChem CID142687005
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Namediethyl 1H-azepine-2,6-dicarboxylate
SMILESCCOC(=O)C1=CNC(C(=O)OCC)=CC=C1
InChIInChI=1S/C12H15NO4/c1-3-16-11(14)9-6-5-7-10(13-8-9)12(15)17-4-2/h5-8,13H,3-4H2,1-2H3
InChIKeyWSUGCTRWGJIEJD-UHFFFAOYSA-N
XLogP1.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 1H-azepine-2,6-dicarboxylate?
The IUPAC name of diethyl 1H-azepine-2,6-dicarboxylate (CID 142687005) is diethyl 1H-azepine-2,6-dicarboxylate.
What is the SMILES notation for diethyl 1H-azepine-2,6-dicarboxylate?
The canonical SMILES for diethyl 1H-azepine-2,6-dicarboxylate is CCOC(=O)C1=CNC(C(=O)OCC)=CC=C1.
What is the InChIKey of diethyl 1H-azepine-2,6-dicarboxylate?
The InChIKey is WSUGCTRWGJIEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-16-11(14)9-6-5-7-10(13-8-9)12(15)17-4-2/h5-8,13H,3-4H2,1-2H3.
What are the key properties of diethyl 1H-azepine-2,6-dicarboxylate?
diethyl 1H-azepine-2,6-dicarboxylate has a molecular weight of 237.25 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1H-azepine-2,6-dicarboxylate is sourced from PubChem (CID 142687005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).