4-(3-bromophenyl)oxane-4-carboxylic acid

C12H13BrO3 — CID 11254633

IUPAC4-(3-bromophenyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(c2cccc(Br)c2)CCOCC1
InChIInChI=1S/C12H13BrO3/c13-10-3-1-2-9(8-10)12(11(14)15)4-6-16-7-5-12/h1-3,8H,4-7H2,(H,14,15)
InChIKeyQQHCLIPWQURSGS-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.58
Rot. Bonds2

About 4-(3-bromophenyl)oxane-4-carboxylic acid

4-(3-bromophenyl)oxane-4-carboxylic acid (PubChem CID 11254633) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 4-(3-bromophenyl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromophenyl)oxane-4-carboxylic acid
PubChem CID11254633
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name4-(3-bromophenyl)oxane-4-carboxylic acid
SMILESO=C(O)C1(c2cccc(Br)c2)CCOCC1
InChIInChI=1S/C12H13BrO3/c13-10-3-1-2-9(8-10)12(11(14)15)4-6-16-7-5-12/h1-3,8H,4-7H2,(H,14,15)
InChIKeyQQHCLIPWQURSGS-UHFFFAOYSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.14
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)oxane-4-carboxylic acid?
The IUPAC name of 4-(3-bromophenyl)oxane-4-carboxylic acid (CID 11254633) is 4-(3-bromophenyl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(3-bromophenyl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(3-bromophenyl)oxane-4-carboxylic acid is O=C(O)C1(c2cccc(Br)c2)CCOCC1.
What is the InChIKey of 4-(3-bromophenyl)oxane-4-carboxylic acid?
The InChIKey is QQHCLIPWQURSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c13-10-3-1-2-9(8-10)12(11(14)15)4-6-16-7-5-12/h1-3,8H,4-7H2,(H,14,15).
What are the key properties of 4-(3-bromophenyl)oxane-4-carboxylic acid?
4-(3-bromophenyl)oxane-4-carboxylic acid has a molecular weight of 285.14 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)oxane-4-carboxylic acid is sourced from PubChem (CID 11254633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).