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'}

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Related Compounds

ethyl 9-chloro-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate
CID 70121974
ethyl 2-oxo-2-(5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)acetate
CID 82246299
ethyl 9-methylsulfanyl-5-oxo-3,4-dihydro-2H-1-benzoxepine-4-carboxylate
CID 18319512
ethyl 6-sulfamoyl-3,4-dihydro-2H-chromene-4-carboxylate
CID 65379594
ethyl 6-chloro-7-hydroxy-3,4-dihydro-2H-chromene-4-carboxylate
CID 53393319
3-amino-6-bromo-2,3-dihydrochromen-4-one
CID 71390958
diethyl (6R,8S)-5,9-dioxo-7,8-dihydro-6H-benzo[7]annulene-6,8-dicarboxylate
CID 92522808
ethyl (4R)-8-hydroxy-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxylate
CID 58990541
ethyl 2,3-dioxocyclopentane-1-carboxylate
CID 130026867
ethyl 8-bromo-4,5-dihydro-1H-[1]benzoxepino[5,4-d][1,2]thiazole-2-carboxylate
CID 66868588
methyl 5-bromo-7-oxo-1,7a-dihydrocyclopropa[b]chromene-1a-carboxylate
CID 102547389
ethyl 5-oxo-7,8-dihydro-6H-isoquinoline-6-carboxylate
CID 23157134

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).