4-bromo-2,6-dimethylbenzoic acid

C9H9BrO2 — CID 11959006

IUPAC4-bromo-2,6-dimethylbenzoic acid
SMILESCc1cc(Br)cc(C)c1C(=O)O
InChIInChI=1S/C9H9BrO2/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyDJZAABLAECNINV-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.76
Rot. Bonds1

About 4-bromo-2,6-dimethylbenzoic acid

4-bromo-2,6-dimethylbenzoic acid (PubChem CID 11959006) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is 4-bromo-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2,6-dimethylbenzoic acid
PubChem CID11959006
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Name4-bromo-2,6-dimethylbenzoic acid
SMILESCc1cc(Br)cc(C)c1C(=O)O
InChIInChI=1S/C9H9BrO2/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyDJZAABLAECNINV-UHFFFAOYSA-N
XLogP2.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dimethylbenzoic acid?
The IUPAC name of 4-bromo-2,6-dimethylbenzoic acid (CID 11959006) is 4-bromo-2,6-dimethylbenzoic acid.
What is the SMILES notation for 4-bromo-2,6-dimethylbenzoic acid?
The canonical SMILES for 4-bromo-2,6-dimethylbenzoic acid is Cc1cc(Br)cc(C)c1C(=O)O.
What is the InChIKey of 4-bromo-2,6-dimethylbenzoic acid?
The InChIKey is DJZAABLAECNINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4H,1-2H3,(H,11,12).
What are the key properties of 4-bromo-2,6-dimethylbenzoic acid?
4-bromo-2,6-dimethylbenzoic acid has a molecular weight of 229.07 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-dimethylbenzoic acid is sourced from PubChem (CID 11959006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).