4-bromo-2,5-dimethylbenzoic acid;ethane

C11H15BrO2 — CID 143667305

IUPAC4-bromo-2,5-dimethylbenzoic acid;ethane
SMILESCC.Cc1cc(C(=O)O)c(C)cc1Br
InChIInChI=1S/C9H9BrO2.C2H6/c1-5-4-8(10)6(2)3-7(5)9(11)12;1-2/h3-4H,1-2H3,(H,11,12);1-2H3
InChIKeyZGJQALFBTYDIAS-UHFFFAOYSA-N
MW259.14 g/mol
LogP3.79
Rot. Bonds1

About 4-bromo-2,5-dimethylbenzoic acid;ethane

4-bromo-2,5-dimethylbenzoic acid;ethane (PubChem CID 143667305) has the molecular formula C11H15BrO2 and a molecular weight of 259.14 g/mol. Its IUPAC name is 4-bromo-2,5-dimethylbenzoic acid;ethane.

Molecular Properties

Compound Name4-bromo-2,5-dimethylbenzoic acid;ethane
PubChem CID143667305
Molecular FormulaC11H15BrO2
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Name4-bromo-2,5-dimethylbenzoic acid;ethane
SMILESCC.Cc1cc(C(=O)O)c(C)cc1Br
InChIInChI=1S/C9H9BrO2.C2H6/c1-5-4-8(10)6(2)3-7(5)9(11)12;1-2/h3-4H,1-2H3,(H,11,12);1-2H3
InChIKeyZGJQALFBTYDIAS-UHFFFAOYSA-N
XLogP3.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(bromomethyl)-2,5-dimethylbenzoic acid
CID 165441298
4-bromo-N,N,2,5-tetramethylbenzamide
CID 176915241
CID 162313209
CID 162313209
4-bromo-2-(2-ethoxy-2-oxoethyl)-5-methylbenzoic acid
CID 11358513
4-carbamoyl-2,5-dimethylbenzoic acid
CID 165441285
ethane;4-methoxy-2,5-dimethylbenzoic acid
CID 145075043
4-bromo-2-(ethoxymethyl)-5-methylbenzoic acid
CID 134420943
4-bromo-2-methyl-5-(2-trimethylsilylethynyl)benzoic acid
CID 170902022
4-bromo-5-(carbamothioylamino)-2-methylbenzoic acid
CID 169359584
4-bromo-N-methoxy-N,2,5-trimethylbenzamide
CID 123460356
4-(4-carboxy-2,5-dimethylphenoxy)-2,5-dimethylbenzoic acid
CID 139991122
3-bromo-2,4-dihydroxy-5-methylbenzoic acid
CID 84803245

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-dimethylbenzoic acid;ethane?
The IUPAC name of 4-bromo-2,5-dimethylbenzoic acid;ethane (CID 143667305) is 4-bromo-2,5-dimethylbenzoic acid;ethane.
What is the SMILES notation for 4-bromo-2,5-dimethylbenzoic acid;ethane?
The canonical SMILES for 4-bromo-2,5-dimethylbenzoic acid;ethane is CC.Cc1cc(C(=O)O)c(C)cc1Br.
What is the InChIKey of 4-bromo-2,5-dimethylbenzoic acid;ethane?
The InChIKey is ZGJQALFBTYDIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2.C2H6/c1-5-4-8(10)6(2)3-7(5)9(11)12;1-2/h3-4H,1-2H3,(H,11,12);1-2H3.
What are the key properties of 4-bromo-2,5-dimethylbenzoic acid;ethane?
4-bromo-2,5-dimethylbenzoic acid;ethane has a molecular weight of 259.14 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-dimethylbenzoic acid;ethane is sourced from PubChem (CID 143667305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).