ethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate

C13H13NO4 — CID 25272250

IUPACethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1CC(=O)Nc2ccccc2C1=O
InChIInChI=1S/C13H13NO4/c1-2-18-13(17)9-7-11(15)14-10-6-4-3-5-8(10)12(9)16/h3-6,9H,2,7H2,1H3,(H,14,15)
InChIKeyQCDQKXWFLPJJEL-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.39
Rot. Bonds2

About ethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate

ethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate (PubChem CID 25272250) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is ethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
PubChem CID25272250
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Nameethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate
SMILESCCOC(=O)C1CC(=O)Nc2ccccc2C1=O
InChIInChI=1S/C13H13NO4/c1-2-18-13(17)9-7-11(15)14-10-6-4-3-5-8(10)12(9)16/h3-6,9H,2,7H2,1H3,(H,14,15)
InChIKeyQCDQKXWFLPJJEL-UHFFFAOYSA-N
XLogP1.39
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.39
H-Bond Donors ≤ 51
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 ethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate?
The IUPAC name of ethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate (CID 25272250) is ethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate.
What is the SMILES notation for ethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate?
The canonical SMILES for ethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate is CCOC(=O)C1CC(=O)Nc2ccccc2C1=O.
What is the InChIKey of ethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate?
The InChIKey is QCDQKXWFLPJJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-2-18-13(17)9-7-11(15)14-10-6-4-3-5-8(10)12(9)16/h3-6,9H,2,7H2,1H3,(H,14,15).
What are the key properties of ethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate?
ethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate has a molecular weight of 247.25 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dioxo-3,4-dihydro-1H-1-benzazepine-4-carboxylate is sourced from PubChem (CID 25272250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).