2-(3-bromo-4-methylphenyl)oxolane-3-carboxylic acid

C12H13BrO3 — CID 105411654

IUPAC2-(3-bromo-4-methylphenyl)oxolane-3-carboxylic acid
SMILESCc1ccc(C2OCCC2C(=O)O)cc1Br
InChIInChI=1S/C12H13BrO3/c1-7-2-3-8(6-10(7)13)11-9(12(14)15)4-5-16-11/h2-3,6,9,11H,4-5H2,1H3,(H,14,15)
InChIKeyURCMRXHZCLORSK-UHFFFAOYSA-N
MW285.14 g/mol
LogP2.92
Rot. Bonds2

About 2-(3-bromo-4-methylphenyl)oxolane-3-carboxylic acid

2-(3-bromo-4-methylphenyl)oxolane-3-carboxylic acid (PubChem CID 105411654) has the molecular formula C12H13BrO3 and a molecular weight of 285.14 g/mol. Its IUPAC name is 2-(3-bromo-4-methylphenyl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-4-methylphenyl)oxolane-3-carboxylic acid
PubChem CID105411654
Molecular FormulaC12H13BrO3
Molecular Weight285.14 g/mol
Exact Mass284.00
IUPAC Name2-(3-bromo-4-methylphenyl)oxolane-3-carboxylic acid
SMILESCc1ccc(C2OCCC2C(=O)O)cc1Br
InChIInChI=1S/C12H13BrO3/c1-7-2-3-8(6-10(7)13)11-9(12(14)15)4-5-16-11/h2-3,6,9,11H,4-5H2,1H3,(H,14,15)
InChIKeyURCMRXHZCLORSK-UHFFFAOYSA-N
XLogP2.92
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 ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-cyclopropylphenyl)oxolane-3-carboxylic acid
CID 79978253
(2R,3R)-2-(4-bromophenyl)oxane-3-carboxylic acid
CID 67311252
2-(3,5-difluorophenyl)oxolane-3-carboxylic acid
CID 106534410
1-[2-(3-bromo-4-methylphenyl)cyclopropyl]ethanone
CID 105407809
2-(3-nitrophenyl)oxolane-3-carboxylic acid
CID 79368403
[2-(3-bromo-4-methylphenyl)oxan-3-yl]methanamine
CID 105411661
2-bromo-4-cyclopropyl-1-methylbenzene
CID 66521055
2-(3-bromo-4-methylanilino)cyclobutane-1-carboxylic acid
CID 103251380
2-(4,5-dibromofuran-2-yl)oxane-3-carboxylic acid
CID 79368033
5-(3-bromo-4-methylphenyl)imidazolidine-2,4-dione
CID 105401742
(2R,3R)-2-(1-propan-2-ylpyrazol-4-yl)oxolane-3-carboxylic acid
CID 124680941
(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolane-3-carboxylic acid
CID 124681119

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylphenyl)oxolane-3-carboxylic acid?
The IUPAC name of 2-(3-bromo-4-methylphenyl)oxolane-3-carboxylic acid (CID 105411654) is 2-(3-bromo-4-methylphenyl)oxolane-3-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-4-methylphenyl)oxolane-3-carboxylic acid?
The canonical SMILES for 2-(3-bromo-4-methylphenyl)oxolane-3-carboxylic acid is Cc1ccc(C2OCCC2C(=O)O)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methylphenyl)oxolane-3-carboxylic acid?
The InChIKey is URCMRXHZCLORSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3/c1-7-2-3-8(6-10(7)13)11-9(12(14)15)4-5-16-11/h2-3,6,9,11H,4-5H2,1H3,(H,14,15).
What are the key properties of 2-(3-bromo-4-methylphenyl)oxolane-3-carboxylic acid?
2-(3-bromo-4-methylphenyl)oxolane-3-carboxylic acid has a molecular weight of 285.14 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylphenyl)oxolane-3-carboxylic acid is sourced from PubChem (CID 105411654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).