4-carbonochloridoyl-3,5-dichloro-2-methylbenzoic acid

C9H5Cl3O3 — CID 118876298

IUPAC4-carbonochloridoyl-3,5-dichloro-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(Cl)c(C(=O)Cl)c1Cl
InChIInChI=1S/C9H5Cl3O3/c1-3-4(9(14)15)2-5(10)6(7(3)11)8(12)13/h2H,1H3,(H,14,15)
InChIKeyZTHUDMRUTYIZIJ-UHFFFAOYSA-N
MW267.50 g/mol
LogP3.38
Rot. Bonds2

About 4-carbonochloridoyl-3,5-dichloro-2-methylbenzoic acid

4-carbonochloridoyl-3,5-dichloro-2-methylbenzoic acid (PubChem CID 118876298) has the molecular formula C9H5Cl3O3 and a molecular weight of 267.50 g/mol. Its IUPAC name is 4-carbonochloridoyl-3,5-dichloro-2-methylbenzoic acid.

Molecular Properties

Compound Name4-carbonochloridoyl-3,5-dichloro-2-methylbenzoic acid
PubChem CID118876298
Molecular FormulaC9H5Cl3O3
Molecular Weight267.50 g/mol
Exact Mass265.93
IUPAC Name4-carbonochloridoyl-3,5-dichloro-2-methylbenzoic acid
SMILESCc1c(C(=O)O)cc(Cl)c(C(=O)Cl)c1Cl
InChIInChI=1S/C9H5Cl3O3/c1-3-4(9(14)15)2-5(10)6(7(3)11)8(12)13/h2H,1H3,(H,14,15)
InChIKeyZTHUDMRUTYIZIJ-UHFFFAOYSA-N
XLogP3.38
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.50
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Related Compounds

2,4,6-trichlorobenzene-1,3-dicarbonyl chloride
CID 101290942
4-chloro-5,6-dimethylbenzene-1,3-dicarboxylic acid
CID 174519549
2,6-dichloro-4-methylbenzoyl chloride
CID 15065184
4,5-dichloro-2-fluoro-3-methylbenzoic acid
CID 155293772
5-chloro-2,4-dihydroxy-3-methylbenzoic acid
CID 22169093
2,4,6-trichlorobenzoic acid;2,4,6-trichlorobenzoyl chloride
CID 161186868
5-chloro-4-cyano-2,3-dimethylbenzoic acid
CID 164586816
3,5-dichloro-2-iodylterephthalic acid
CID 23357553
4-bromo-5-chloro-2-fluoro-3-methylbenzoic acid
CID 146235171
3-chloro-5-ethynyl-2-methylbenzoic acid
CID 175101818
2-amino-5-chloro-3-iodo-4-methylbenzoic acid
CID 87269500
2,5-dichloro-3,4,6-trimethylbenzoic acid
CID 20648398

Frequently Asked Questions

What is the IUPAC name of 4-carbonochloridoyl-3,5-dichloro-2-methylbenzoic acid?
The IUPAC name of 4-carbonochloridoyl-3,5-dichloro-2-methylbenzoic acid (CID 118876298) is 4-carbonochloridoyl-3,5-dichloro-2-methylbenzoic acid.
What is the SMILES notation for 4-carbonochloridoyl-3,5-dichloro-2-methylbenzoic acid?
The canonical SMILES for 4-carbonochloridoyl-3,5-dichloro-2-methylbenzoic acid is Cc1c(C(=O)O)cc(Cl)c(C(=O)Cl)c1Cl.
What is the InChIKey of 4-carbonochloridoyl-3,5-dichloro-2-methylbenzoic acid?
The InChIKey is ZTHUDMRUTYIZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl3O3/c1-3-4(9(14)15)2-5(10)6(7(3)11)8(12)13/h2H,1H3,(H,14,15).
What are the key properties of 4-carbonochloridoyl-3,5-dichloro-2-methylbenzoic acid?
4-carbonochloridoyl-3,5-dichloro-2-methylbenzoic acid has a molecular weight of 267.50 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbonochloridoyl-3,5-dichloro-2-methylbenzoic acid is sourced from PubChem (CID 118876298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).