5-chloro-2-cyclopropyl-4,6-dimethylbenzene-1,3-dicarboxylic acid

C13H13ClO4 — CID 150496743

IUPAC5-chloro-2-cyclopropyl-4,6-dimethylbenzene-1,3-dicarboxylic acid
SMILESCc1c(Cl)c(C)c(C(=O)O)c(C2CC2)c1C(=O)O
InChIInChI=1S/C13H13ClO4/c1-5-8(12(15)16)10(7-3-4-7)9(13(17)18)6(2)11(5)14/h7H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyHWYJFKYSZOHTBJ-UHFFFAOYSA-N
MW268.70 g/mol
LogP3.23
Rot. Bonds3

About 5-chloro-2-cyclopropyl-4,6-dimethylbenzene-1,3-dicarboxylic acid

5-chloro-2-cyclopropyl-4,6-dimethylbenzene-1,3-dicarboxylic acid (PubChem CID 150496743) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is 5-chloro-2-cyclopropyl-4,6-dimethylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-chloro-2-cyclopropyl-4,6-dimethylbenzene-1,3-dicarboxylic acid
PubChem CID150496743
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Name5-chloro-2-cyclopropyl-4,6-dimethylbenzene-1,3-dicarboxylic acid
SMILESCc1c(Cl)c(C)c(C(=O)O)c(C2CC2)c1C(=O)O
InChIInChI=1S/C13H13ClO4/c1-5-8(12(15)16)10(7-3-4-7)9(13(17)18)6(2)11(5)14/h7H,3-4H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyHWYJFKYSZOHTBJ-UHFFFAOYSA-N
XLogP3.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dichloro-2,4,6-trimethylbenzoic acid
CID 82645725
2,5-dichloro-3,4,6-trimethylbenzoic acid
CID 20648398
3-amino-6-chloro-4-cyclopropyl-5-methylpyridine-2-carboxylic acid
CID 174666918
2-cyclopentyl-6-hydroxy-3,4,5-trimethylbenzoic acid
CID 88669174
3,4,5,6,7,8-hexachloro-2-methylnaphthalene-1-carboxylic acid
CID 57039695
2-chloro-4-cyclopropyl-6-methylbenzoic acid
CID 140590142
5-cyclopropyl-2,4-dimethylfuran-3-carboxylic acid
CID 125451607
3,5-dichloro-2,6-dihydroxy-4-methylbenzoic acid
CID 3056891
bicyclo[2.2.2]oct-2-ene-2,3-dicarboxylic acid
CID 14967332
3,4,5,6-tetramethyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene
CID 86201623
3,5-dichloro-2,6-dimethoxy-4-methylbenzoic acid
CID 13202156
2-chloro-4,5,6-trifluoro-3-methylbenzoic acid
CID 90460489

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyclopropyl-4,6-dimethylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-chloro-2-cyclopropyl-4,6-dimethylbenzene-1,3-dicarboxylic acid (CID 150496743) is 5-chloro-2-cyclopropyl-4,6-dimethylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-chloro-2-cyclopropyl-4,6-dimethylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-chloro-2-cyclopropyl-4,6-dimethylbenzene-1,3-dicarboxylic acid is Cc1c(Cl)c(C)c(C(=O)O)c(C2CC2)c1C(=O)O.
What is the InChIKey of 5-chloro-2-cyclopropyl-4,6-dimethylbenzene-1,3-dicarboxylic acid?
The InChIKey is HWYJFKYSZOHTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-5-8(12(15)16)10(7-3-4-7)9(13(17)18)6(2)11(5)14/h7H,3-4H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-chloro-2-cyclopropyl-4,6-dimethylbenzene-1,3-dicarboxylic acid?
5-chloro-2-cyclopropyl-4,6-dimethylbenzene-1,3-dicarboxylic acid has a molecular weight of 268.70 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-cyclopropyl-4,6-dimethylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 150496743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).