2-propan-2-ylbenzene-1,4-dicarbonyl chloride

C11H10Cl2O2 — CID 139767671

IUPAC2-propan-2-ylbenzene-1,4-dicarbonyl chloride
SMILESCC(C)c1cc(C(=O)Cl)ccc1C(=O)Cl
InChIInChI=1S/C11H10Cl2O2/c1-6(2)9-5-7(10(12)14)3-4-8(9)11(13)15/h3-6H,1-2H3
InChIKeyLUXDOQVUWGJNMO-UHFFFAOYSA-N
MW245.10 g/mol
LogP3.57
Rot. Bonds3

About 2-propan-2-ylbenzene-1,4-dicarbonyl chloride

2-propan-2-ylbenzene-1,4-dicarbonyl chloride (PubChem CID 139767671) has the molecular formula C11H10Cl2O2 and a molecular weight of 245.10 g/mol. Its IUPAC name is 2-propan-2-ylbenzene-1,4-dicarbonyl chloride.

Molecular Properties

Compound Name2-propan-2-ylbenzene-1,4-dicarbonyl chloride
PubChem CID139767671
Molecular FormulaC11H10Cl2O2
Molecular Weight245.10 g/mol
Exact Mass244.01
IUPAC Name2-propan-2-ylbenzene-1,4-dicarbonyl chloride
SMILESCC(C)c1cc(C(=O)Cl)ccc1C(=O)Cl
InChIInChI=1S/C11H10Cl2O2/c1-6(2)9-5-7(10(12)14)3-4-8(9)11(13)15/h3-6H,1-2H3
InChIKeyLUXDOQVUWGJNMO-UHFFFAOYSA-N
XLogP3.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-propan-2-ylbenzene-1,4-dicarbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethylbenzene-1,4-dicarbonyl chloride
CID 19915511
2-bromobenzene-1,4-dicarbonyl chloride
CID 13431541
methyl 2,5-dicarbonochloridoylbenzoate
CID 54490915
4-[2,4,6-tri(propan-2-yl)benzoyl]benzoyl chloride
CID 15835314
4-carbonochloridoylphthalic acid
CID 15105982
2,2-dichloro-1-[2,4-di(propan-2-yl)phenyl]ethanone
CID 22770095
[2,4-di(propan-2-yl)phenyl]-(4-iodophenyl)methanone
CID 63492494
4-bromobenzene-1,3-dicarbonyl chloride
CID 13040870
4-fluorobenzene-1,3-dicarbonyl chloride
CID 21419886
2-hydroxy-3-propan-2-ylbenzoyl chloride
CID 154138899
1-[2,4-di(propan-2-yl)phenyl]-2-methylpropan-1-one
CID 43160225
1-(4-chloro-3-propan-2-ylphenyl)ethanone
CID 58358949

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylbenzene-1,4-dicarbonyl chloride?
The IUPAC name of 2-propan-2-ylbenzene-1,4-dicarbonyl chloride (CID 139767671) is 2-propan-2-ylbenzene-1,4-dicarbonyl chloride.
What is the SMILES notation for 2-propan-2-ylbenzene-1,4-dicarbonyl chloride?
The canonical SMILES for 2-propan-2-ylbenzene-1,4-dicarbonyl chloride is CC(C)c1cc(C(=O)Cl)ccc1C(=O)Cl.
What is the InChIKey of 2-propan-2-ylbenzene-1,4-dicarbonyl chloride?
The InChIKey is LUXDOQVUWGJNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O2/c1-6(2)9-5-7(10(12)14)3-4-8(9)11(13)15/h3-6H,1-2H3.
What are the key properties of 2-propan-2-ylbenzene-1,4-dicarbonyl chloride?
2-propan-2-ylbenzene-1,4-dicarbonyl chloride has a molecular weight of 245.10 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylbenzene-1,4-dicarbonyl chloride is sourced from PubChem (CID 139767671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).