4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid

C10H9ClO4 — CID 174519549

IUPAC4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)cc(C(=O)O)c(Cl)c1C
InChIInChI=1S/C10H9ClO4/c1-4-5(2)8(11)7(10(14)15)3-6(4)9(12)13/h3H,1-2H3,(H,12,13)(H,14,15)
InChIKeyDECLXWANCVNESU-UHFFFAOYSA-N
MW228.63 g/mol
LogP2.35
Rot. Bonds2

About 4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid

4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid (PubChem CID 174519549) has the molecular formula C10H9ClO4 and a molecular weight of 228.63 g/mol. Its IUPAC name is 4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid
PubChem CID174519549
Molecular FormulaC10H9ClO4
Molecular Weight228.63 g/mol
Exact Mass228.02
IUPAC Name4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)cc(C(=O)O)c(Cl)c1C
InChIInChI=1S/C10H9ClO4/c1-4-5(2)8(11)7(10(14)15)3-6(4)9(12)13/h3H,1-2H3,(H,12,13)(H,14,15)
InChIKeyDECLXWANCVNESU-UHFFFAOYSA-N
XLogP2.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid (CID 174519549) is 4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid is Cc1c(C(=O)O)cc(C(=O)O)c(Cl)c1C.
What is the InChIKey of 4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid?
The InChIKey is DECLXWANCVNESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO4/c1-4-5(2)8(11)7(10(14)15)3-6(4)9(12)13/h3H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid?
4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid has a molecular weight of 228.63 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174519549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).