ethyl 7-bromo-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate

C13H13BrO4 — CID 82239917

IUPACethyl 7-bromo-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1CCOc2ccc(Br)cc2C1=O
InChIInChI=1S/C13H13BrO4/c1-2-17-13(16)9-5-6-18-11-4-3-8(14)7-10(11)12(9)15/h3-4,7,9H,2,5-6H2,1H3
InChIKeyAUPYDRBMTUHAGJ-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.59
Rot. Bonds2

About ethyl 7-bromo-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate

ethyl 7-bromo-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate (PubChem CID 82239917) has the molecular formula C13H13BrO4 and a molecular weight of 313.15 g/mol. Its IUPAC name is ethyl 7-bromo-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate
PubChem CID82239917
Molecular FormulaC13H13BrO4
Molecular Weight313.15 g/mol
Exact Mass312.00
IUPAC Nameethyl 7-bromo-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate
SMILESCCOC(=O)C1CCOc2ccc(Br)cc2C1=O
InChIInChI=1S/C13H13BrO4/c1-2-17-13(16)9-5-6-18-11-4-3-8(14)7-10(11)12(9)15/h3-4,7,9H,2,5-6H2,1H3
InChIKeyAUPYDRBMTUHAGJ-UHFFFAOYSA-N
XLogP2.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 7-bromo-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate?
The IUPAC name of ethyl 7-bromo-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate (CID 82239917) is ethyl 7-bromo-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate.
What is the SMILES notation for ethyl 7-bromo-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate?
The canonical SMILES for ethyl 7-bromo-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate is CCOC(=O)C1CCOc2ccc(Br)cc2C1=O.
What is the InChIKey of ethyl 7-bromo-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate?
The InChIKey is AUPYDRBMTUHAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO4/c1-2-17-13(16)9-5-6-18-11-4-3-8(14)7-10(11)12(9)15/h3-4,7,9H,2,5-6H2,1H3.
What are the key properties of ethyl 7-bromo-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate?
ethyl 7-bromo-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate has a molecular weight of 313.15 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate is sourced from PubChem (CID 82239917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).