8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid

C11H11BrO3 — CID 82247533

IUPAC8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid
SMILESO=C(O)C1CCCOc2cc(Br)ccc21
InChIInChI=1S/C11H11BrO3/c12-7-3-4-8-9(11(13)14)2-1-5-15-10(8)6-7/h3-4,6,9H,1-2,5H2,(H,13,14)
InChIKeyDIXUTFGIEOXQNG-UHFFFAOYSA-N
MW271.11 g/mol
LogP2.79
Rot. Bonds1

About 8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid

8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid (PubChem CID 82247533) has the molecular formula C11H11BrO3 and a molecular weight of 271.11 g/mol. Its IUPAC name is 8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid.

Molecular Properties

Compound Name8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid
PubChem CID82247533
Molecular FormulaC11H11BrO3
Molecular Weight271.11 g/mol
Exact Mass269.99
IUPAC Name8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid
SMILESO=C(O)C1CCCOc2cc(Br)ccc21
InChIInChI=1S/C11H11BrO3/c12-7-3-4-8-9(11(13)14)2-1-5-15-10(8)6-7/h3-4,6,9H,1-2,5H2,(H,13,14)
InChIKeyDIXUTFGIEOXQNG-UHFFFAOYSA-N
XLogP2.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.11
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid?
The IUPAC name of 8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid (CID 82247533) is 8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid.
What is the SMILES notation for 8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid?
The canonical SMILES for 8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid is O=C(O)C1CCCOc2cc(Br)ccc21.
What is the InChIKey of 8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid?
The InChIKey is DIXUTFGIEOXQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO3/c12-7-3-4-8-9(11(13)14)2-1-5-15-10(8)6-7/h3-4,6,9H,1-2,5H2,(H,13,14).
What are the key properties of 8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid?
8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid has a molecular weight of 271.11 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2,3,4,5-tetrahydro-1-benzoxepine-5-carboxylic acid is sourced from PubChem (CID 82247533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).