3-chloro-2,5,6-trimethylbenzoic acid

C10H11ClO2 — CID 29037

IUPAC3-chloro-2,5,6-trimethylbenzoic acid
SMILESCc1cc(Cl)c(C)c(C(=O)O)c1C
InChIInChI=1S/C10H11ClO2/c1-5-4-8(11)7(3)9(6(5)2)10(12)13/h4H,1-3H3,(H,12,13)
InChIKeyJRLXGVKKZQHJAX-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.96
Rot. Bonds1

About 3-chloro-2,5,6-trimethylbenzoic acid

3-chloro-2,5,6-trimethylbenzoic acid (PubChem CID 29037) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is 3-chloro-2,5,6-trimethylbenzoic acid.

Molecular Properties

Compound Name3-chloro-2,5,6-trimethylbenzoic acid
PubChem CID29037
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Name3-chloro-2,5,6-trimethylbenzoic acid
SMILESCc1cc(Cl)c(C)c(C(=O)O)c1C
InChIInChI=1S/C10H11ClO2/c1-5-4-8(11)7(3)9(6(5)2)10(12)13/h4H,1-3H3,(H,12,13)
InChIKeyJRLXGVKKZQHJAX-UHFFFAOYSA-N
XLogP2.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,4,6-Trimethylbenzoic acid
CID 10194
2,3,5,6-Tetramethylbenzoic acid
CID 17452
3-Chloro-2-methylbenzoic acid
CID 82010
3,5-Dichloro-4-methylbenzoic acid
CID 18533234
4-Chlorophthalic acid
CID 6964
5-Chloro-2-methylbenzoic acid
CID 82009
2-Chloro-3-methylbenzoic acid
CID 139879
4-Chloro-2-methylbenzoic acid
CID 348269
3-Chloro-4-methylbenzoic Acid
CID 78840
2-Chloro-6-methylbenzoic acid
CID 88870
4-Biphenylcarboxylic acid, 4'-chloro-
CID 616002
2,3,6-Trimethylbenzoic acid
CID 17314

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,5,6-trimethylbenzoic acid?
The IUPAC name of 3-chloro-2,5,6-trimethylbenzoic acid (CID 29037) is 3-chloro-2,5,6-trimethylbenzoic acid.
What is the SMILES notation for 3-chloro-2,5,6-trimethylbenzoic acid?
The canonical SMILES for 3-chloro-2,5,6-trimethylbenzoic acid is Cc1cc(Cl)c(C)c(C(=O)O)c1C.
What is the InChIKey of 3-chloro-2,5,6-trimethylbenzoic acid?
The InChIKey is JRLXGVKKZQHJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-5-4-8(11)7(3)9(6(5)2)10(12)13/h4H,1-3H3,(H,12,13).
What are the key properties of 3-chloro-2,5,6-trimethylbenzoic acid?
3-chloro-2,5,6-trimethylbenzoic acid has a molecular weight of 198.65 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,5,6-trimethylbenzoic acid is sourced from PubChem (CID 29037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).