ethyl 1-methyl-1-benzazepine-3-carboxylate

C14H15NO2 — CID 102266419

IUPACethyl 1-methyl-1-benzazepine-3-carboxylate
SMILESCCOC(=O)C1=CN(C)c2ccccc2C=C1
InChIInChI=1S/C14H15NO2/c1-3-17-14(16)12-9-8-11-6-4-5-7-13(11)15(2)10-12/h4-10H,3H2,1-2H3
InChIKeyDHMLXDOIWMSIJE-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.60
Rot. Bonds2

About ethyl 1-methyl-1-benzazepine-3-carboxylate

ethyl 1-methyl-1-benzazepine-3-carboxylate (PubChem CID 102266419) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethyl 1-methyl-1-benzazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-1-benzazepine-3-carboxylate
PubChem CID102266419
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Nameethyl 1-methyl-1-benzazepine-3-carboxylate
SMILESCCOC(=O)C1=CN(C)c2ccccc2C=C1
InChIInChI=1S/C14H15NO2/c1-3-17-14(16)12-9-8-11-6-4-5-7-13(11)15(2)10-12/h4-10H,3H2,1-2H3
InChIKeyDHMLXDOIWMSIJE-UHFFFAOYSA-N
XLogP2.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-1-benzazepine-3-carboxylate?
The IUPAC name of ethyl 1-methyl-1-benzazepine-3-carboxylate (CID 102266419) is ethyl 1-methyl-1-benzazepine-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-1-benzazepine-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-1-benzazepine-3-carboxylate is CCOC(=O)C1=CN(C)c2ccccc2C=C1.
What is the InChIKey of ethyl 1-methyl-1-benzazepine-3-carboxylate?
The InChIKey is DHMLXDOIWMSIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-3-17-14(16)12-9-8-11-6-4-5-7-13(11)15(2)10-12/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 1-methyl-1-benzazepine-3-carboxylate?
ethyl 1-methyl-1-benzazepine-3-carboxylate has a molecular weight of 229.28 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-1-benzazepine-3-carboxylate is sourced from PubChem (CID 102266419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).