5-bromo-2,3,4-trimethylbenzoic acid

C10H11BrO2 — CID 853514

IUPAC5-bromo-2,3,4-trimethylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)c(C)c1C
InChIInChI=1S/C10H11BrO2/c1-5-6(2)8(10(12)13)4-9(11)7(5)3/h4H,1-3H3,(H,12,13)
InChIKeyRZMHOTLNHRMNQM-UHFFFAOYSA-N
MW243.10 g/mol
LogP3.07
Rot. Bonds1

About 5-bromo-2,3,4-trimethylbenzoic acid

5-bromo-2,3,4-trimethylbenzoic acid (PubChem CID 853514) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is 5-bromo-2,3,4-trimethylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2,3,4-trimethylbenzoic acid
PubChem CID853514
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name5-bromo-2,3,4-trimethylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)c(C)c1C
InChIInChI=1S/C10H11BrO2/c1-5-6(2)8(10(12)13)4-9(11)7(5)3/h4H,1-3H3,(H,12,13)
InChIKeyRZMHOTLNHRMNQM-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,4,5-Trimethylbenzoic Acid
CID 10714
4-Bromo-1,3-benzenedicarboxylic acid
CID 81361
1-Bromo-2-naphthoic acid
CID 88665
8-Bromo-1-naphthoic acid
CID 72873
4-Bromophthalic acid
CID 81428
4-Bromo-2-methylbenzoic acid
CID 99570
2-Bromo-4-methylbenzoic acid
CID 226292
2-Bromo-5-methylbenzoic acid
CID 228080
4-Bromo-1-naphthoic acid
CID 282591
Bromoterephthalic acid
CID 68513
2,5-Dibromoterephthalic acid
CID 83690
5-Bromo-2-methylbenzoic acid
CID 346004

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3,4-trimethylbenzoic acid?
The IUPAC name of 5-bromo-2,3,4-trimethylbenzoic acid (CID 853514) is 5-bromo-2,3,4-trimethylbenzoic acid.
What is the SMILES notation for 5-bromo-2,3,4-trimethylbenzoic acid?
The canonical SMILES for 5-bromo-2,3,4-trimethylbenzoic acid is Cc1c(Br)cc(C(=O)O)c(C)c1C.
What is the InChIKey of 5-bromo-2,3,4-trimethylbenzoic acid?
The InChIKey is RZMHOTLNHRMNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-5-6(2)8(10(12)13)4-9(11)7(5)3/h4H,1-3H3,(H,12,13).
What are the key properties of 5-bromo-2,3,4-trimethylbenzoic acid?
5-bromo-2,3,4-trimethylbenzoic acid has a molecular weight of 243.10 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3,4-trimethylbenzoic acid is sourced from PubChem (CID 853514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).