3,5-dibromo-4-methylbenzoic acid

C8H6Br2O2 — CID 670475

IUPAC3,5-dibromo-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1Br
InChIInChI=1S/C8H6Br2O2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12)
InChIKeySJCBUASMFSRONS-UHFFFAOYSA-N
MW293.94 g/mol
LogP3.22
Rot. Bonds1

About 3,5-dibromo-4-methylbenzoic acid

3,5-dibromo-4-methylbenzoic acid (PubChem CID 670475) has the molecular formula C8H6Br2O2 and a molecular weight of 293.94 g/mol. Its IUPAC name is 3,5-dibromo-4-methylbenzoic acid.

Molecular Properties

Compound Name3,5-dibromo-4-methylbenzoic acid
PubChem CID670475
Molecular FormulaC8H6Br2O2
Molecular Weight293.94 g/mol
Exact Mass291.87
IUPAC Name3,5-dibromo-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1Br
InChIInChI=1S/C8H6Br2O2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12)
InChIKeySJCBUASMFSRONS-UHFFFAOYSA-N
XLogP3.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.94
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-methylbenzoic acid?
The IUPAC name of 3,5-dibromo-4-methylbenzoic acid (CID 670475) is 3,5-dibromo-4-methylbenzoic acid.
What is the SMILES notation for 3,5-dibromo-4-methylbenzoic acid?
The canonical SMILES for 3,5-dibromo-4-methylbenzoic acid is Cc1c(Br)cc(C(=O)O)cc1Br.
What is the InChIKey of 3,5-dibromo-4-methylbenzoic acid?
The InChIKey is SJCBUASMFSRONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2O2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12).
What are the key properties of 3,5-dibromo-4-methylbenzoic acid?
3,5-dibromo-4-methylbenzoic acid has a molecular weight of 293.94 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-methylbenzoic acid is sourced from PubChem (CID 670475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).