ethyl 9-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate

C13H15BrO3 — CID 82252135

IUPACethyl 9-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate
SMILESCCOC(=O)C1CCCOc2c(Br)cccc21
InChIInChI=1S/C13H15BrO3/c1-2-16-13(15)10-6-4-8-17-12-9(10)5-3-7-11(12)14/h3,5,7,10H,2,4,6,8H2,1H3
InChIKeyLKNXLXDMGABURQ-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.27
Rot. Bonds2

About ethyl 9-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate

ethyl 9-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate (PubChem CID 82252135) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is ethyl 9-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate.

Molecular Properties

Compound Nameethyl 9-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate
PubChem CID82252135
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Nameethyl 9-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate
SMILESCCOC(=O)C1CCCOc2c(Br)cccc21
InChIInChI=1S/C13H15BrO3/c1-2-16-13(15)10-6-4-8-17-12-9(10)5-3-7-11(12)14/h3,5,7,10H,2,4,6,8H2,1H3
InChIKeyLKNXLXDMGABURQ-UHFFFAOYSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate?
The IUPAC name of ethyl 9-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate (CID 82252135) is ethyl 9-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate.
What is the SMILES notation for ethyl 9-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate?
The canonical SMILES for ethyl 9-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate is CCOC(=O)C1CCCOc2c(Br)cccc21.
What is the InChIKey of ethyl 9-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate?
The InChIKey is LKNXLXDMGABURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-2-16-13(15)10-6-4-8-17-12-9(10)5-3-7-11(12)14/h3,5,7,10H,2,4,6,8H2,1H3.
What are the key properties of ethyl 9-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate?
ethyl 9-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate has a molecular weight of 299.16 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylate is sourced from PubChem (CID 82252135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).