2-chloro-5-methylbenzene-1,4-dicarbonyl chloride

C9H5Cl3O2 — CID 54141674

IUPAC2-chloro-5-methylbenzene-1,4-dicarbonyl chloride
SMILESCc1cc(C(=O)Cl)c(Cl)cc1C(=O)Cl
InChIInChI=1S/C9H5Cl3O2/c1-4-2-6(9(12)14)7(10)3-5(4)8(11)13/h2-3H,1H3
InChIKeyOBNRQWUJZGDADH-UHFFFAOYSA-N
MW251.50 g/mol
LogP3.41
Rot. Bonds2

About 2-chloro-5-methylbenzene-1,4-dicarbonyl chloride

2-chloro-5-methylbenzene-1,4-dicarbonyl chloride (PubChem CID 54141674) has the molecular formula C9H5Cl3O2 and a molecular weight of 251.50 g/mol. Its IUPAC name is 2-chloro-5-methylbenzene-1,4-dicarbonyl chloride.

Molecular Properties

Compound Name2-chloro-5-methylbenzene-1,4-dicarbonyl chloride
PubChem CID54141674
Molecular FormulaC9H5Cl3O2
Molecular Weight251.50 g/mol
Exact Mass249.94
IUPAC Name2-chloro-5-methylbenzene-1,4-dicarbonyl chloride
SMILESCc1cc(C(=O)Cl)c(Cl)cc1C(=O)Cl
InChIInChI=1S/C9H5Cl3O2/c1-4-2-6(9(12)14)7(10)3-5(4)8(11)13/h2-3H,1H3
InChIKeyOBNRQWUJZGDADH-UHFFFAOYSA-N
XLogP3.41
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.50
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methylbenzene-1,4-dicarbonyl chloride?
The IUPAC name of 2-chloro-5-methylbenzene-1,4-dicarbonyl chloride (CID 54141674) is 2-chloro-5-methylbenzene-1,4-dicarbonyl chloride.
What is the SMILES notation for 2-chloro-5-methylbenzene-1,4-dicarbonyl chloride?
The canonical SMILES for 2-chloro-5-methylbenzene-1,4-dicarbonyl chloride is Cc1cc(C(=O)Cl)c(Cl)cc1C(=O)Cl.
What is the InChIKey of 2-chloro-5-methylbenzene-1,4-dicarbonyl chloride?
The InChIKey is OBNRQWUJZGDADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl3O2/c1-4-2-6(9(12)14)7(10)3-5(4)8(11)13/h2-3H,1H3.
What are the key properties of 2-chloro-5-methylbenzene-1,4-dicarbonyl chloride?
2-chloro-5-methylbenzene-1,4-dicarbonyl chloride has a molecular weight of 251.50 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methylbenzene-1,4-dicarbonyl chloride is sourced from PubChem (CID 54141674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).