ethyl 8-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate

C14H17NO3 — CID 142193926

IUPACethyl 8-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
SMILESCCOC(=O)C1CCc2ccc(C)cc2NC1=O
InChIInChI=1S/C14H17NO3/c1-3-18-14(17)11-7-6-10-5-4-9(2)8-12(10)15-13(11)16/h4-5,8,11H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyYOVXHBOKVVKKFE-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.06
Rot. Bonds2

About ethyl 8-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate

ethyl 8-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate (PubChem CID 142193926) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl 8-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
PubChem CID142193926
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Nameethyl 8-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate
SMILESCCOC(=O)C1CCc2ccc(C)cc2NC1=O
InChIInChI=1S/C14H17NO3/c1-3-18-14(17)11-7-6-10-5-4-9(2)8-12(10)15-13(11)16/h4-5,8,11H,3,6-7H2,1-2H3,(H,15,16)
InChIKeyYOVXHBOKVVKKFE-UHFFFAOYSA-N
XLogP2.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate?
The IUPAC name of ethyl 8-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate (CID 142193926) is ethyl 8-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate.
What is the SMILES notation for ethyl 8-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate?
The canonical SMILES for ethyl 8-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate is CCOC(=O)C1CCc2ccc(C)cc2NC1=O.
What is the InChIKey of ethyl 8-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate?
The InChIKey is YOVXHBOKVVKKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-18-14(17)11-7-6-10-5-4-9(2)8-12(10)15-13(11)16/h4-5,8,11H,3,6-7H2,1-2H3,(H,15,16).
What are the key properties of ethyl 8-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate?
ethyl 8-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-methyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-3-carboxylate is sourced from PubChem (CID 142193926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).