ethyl 4,5-dihydroazepine-1-carboxylate

C9H13NO2 — CID 12792622

IUPACethyl 4,5-dihydroazepine-1-carboxylate
SMILESCCOC(=O)N1C=CCCC=C1
InChIInChI=1S/C9H13NO2/c1-2-12-9(11)10-7-5-3-4-6-8-10/h5-8H,2-4H2,1H3
InChIKeyDABPLKPFODFOGU-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.27
Rot. Bonds1

About ethyl 4,5-dihydroazepine-1-carboxylate

ethyl 4,5-dihydroazepine-1-carboxylate (PubChem CID 12792622) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is ethyl 4,5-dihydroazepine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dihydroazepine-1-carboxylate
PubChem CID12792622
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameethyl 4,5-dihydroazepine-1-carboxylate
SMILESCCOC(=O)N1C=CCCC=C1
InChIInChI=1S/C9H13NO2/c1-2-12-9(11)10-7-5-3-4-6-8-10/h5-8H,2-4H2,1H3
InChIKeyDABPLKPFODFOGU-UHFFFAOYSA-N
XLogP2.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,5-dihydroazepine-1-carboxylate?
The IUPAC name of ethyl 4,5-dihydroazepine-1-carboxylate (CID 12792622) is ethyl 4,5-dihydroazepine-1-carboxylate.
What is the SMILES notation for ethyl 4,5-dihydroazepine-1-carboxylate?
The canonical SMILES for ethyl 4,5-dihydroazepine-1-carboxylate is CCOC(=O)N1C=CCCC=C1.
What is the InChIKey of ethyl 4,5-dihydroazepine-1-carboxylate?
The InChIKey is DABPLKPFODFOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-12-9(11)10-7-5-3-4-6-8-10/h5-8H,2-4H2,1H3.
What are the key properties of ethyl 4,5-dihydroazepine-1-carboxylate?
ethyl 4,5-dihydroazepine-1-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dihydroazepine-1-carboxylate is sourced from PubChem (CID 12792622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).