ethyl 3-benzazepine-3-carboxylate

C13H13NO2 — CID 91098339

IUPACethyl 3-benzazepine-3-carboxylate
SMILESCCOC(=O)N1C=Cc2ccccc2C=C1
InChIInChI=1S/C13H13NO2/c1-2-16-13(15)14-9-7-11-5-3-4-6-12(11)8-10-14/h3-10H,2H2,1H3
InChIKeyKIZHAIDTTCUEIH-UHFFFAOYSA-N
MW215.25 g/mol
LogP3.10
Rot. Bonds1

About ethyl 3-benzazepine-3-carboxylate

ethyl 3-benzazepine-3-carboxylate (PubChem CID 91098339) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is ethyl 3-benzazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzazepine-3-carboxylate
PubChem CID91098339
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Nameethyl 3-benzazepine-3-carboxylate
SMILESCCOC(=O)N1C=Cc2ccccc2C=C1
InChIInChI=1S/C13H13NO2/c1-2-16-13(15)14-9-7-11-5-3-4-6-12(11)8-10-14/h3-10H,2H2,1H3
InChIKeyKIZHAIDTTCUEIH-UHFFFAOYSA-N
XLogP3.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzazepine-3-carboxylate?
The IUPAC name of ethyl 3-benzazepine-3-carboxylate (CID 91098339) is ethyl 3-benzazepine-3-carboxylate.
What is the SMILES notation for ethyl 3-benzazepine-3-carboxylate?
The canonical SMILES for ethyl 3-benzazepine-3-carboxylate is CCOC(=O)N1C=Cc2ccccc2C=C1.
What is the InChIKey of ethyl 3-benzazepine-3-carboxylate?
The InChIKey is KIZHAIDTTCUEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-2-16-13(15)14-9-7-11-5-3-4-6-12(11)8-10-14/h3-10H,2H2,1H3.
What are the key properties of ethyl 3-benzazepine-3-carboxylate?
ethyl 3-benzazepine-3-carboxylate has a molecular weight of 215.25 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzazepine-3-carboxylate is sourced from PubChem (CID 91098339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).