methyl 1-methyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate

C13H15NO3 — CID 12646134

IUPACmethyl 1-methyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
SMILESCOC(=O)C1CCN(C)c2ccccc2C1=O
InChIInChI=1S/C13H15NO3/c1-14-8-7-10(13(16)17-2)12(15)9-5-3-4-6-11(9)14/h3-6,10H,7-8H2,1-2H3
InChIKeyYXPUXAQJOOAERY-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.50
Rot. Bonds1

About methyl 1-methyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate

methyl 1-methyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate (PubChem CID 12646134) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 1-methyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
PubChem CID12646134
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Namemethyl 1-methyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
SMILESCOC(=O)C1CCN(C)c2ccccc2C1=O
InChIInChI=1S/C13H15NO3/c1-14-8-7-10(13(16)17-2)12(15)9-5-3-4-6-11(9)14/h3-6,10H,7-8H2,1-2H3
InChIKeyYXPUXAQJOOAERY-UHFFFAOYSA-N
XLogP1.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 1-methyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate?
The IUPAC name of methyl 1-methyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate (CID 12646134) is methyl 1-methyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate.
What is the SMILES notation for methyl 1-methyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate?
The canonical SMILES for methyl 1-methyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate is COC(=O)C1CCN(C)c2ccccc2C1=O.
What is the InChIKey of methyl 1-methyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate?
The InChIKey is YXPUXAQJOOAERY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-14-8-7-10(13(16)17-2)12(15)9-5-3-4-6-11(9)14/h3-6,10H,7-8H2,1-2H3.
What are the key properties of methyl 1-methyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate?
methyl 1-methyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate has a molecular weight of 233.27 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate is sourced from PubChem (CID 12646134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).