benzene-1,3-dicarbonyl chloride

C8H4Cl2O2 — CID 7451

IUPACbenzene-1,3-dicarbonyl chloride
SMILESO=C(Cl)c1cccc(C(=O)Cl)c1
InChIInChI=1S/C8H4Cl2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H
InChIKeyFDQSRULYDNDXQB-UHFFFAOYSA-N
MW203.02 g/mol
LogP2.44
Rot. Bonds2

About benzene-1,3-dicarbonyl chloride

benzene-1,3-dicarbonyl chloride (PubChem CID 7451) has the molecular formula C8H4Cl2O2 and a molecular weight of 203.02 g/mol. Its IUPAC name is benzene-1,3-dicarbonyl chloride.

Molecular Properties

Compound Namebenzene-1,3-dicarbonyl chloride
PubChem CID7451
Molecular FormulaC8H4Cl2O2
Molecular Weight203.02 g/mol
Exact Mass201.96
IUPAC Namebenzene-1,3-dicarbonyl chloride
SMILESO=C(Cl)c1cccc(C(=O)Cl)c1
InChIInChI=1S/C8H4Cl2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H
InChIKeyFDQSRULYDNDXQB-UHFFFAOYSA-N
XLogP2.44
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.02
LogP ≤ 52.44
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 benzene-1,3-dicarbonyl chloride?
The IUPAC name of benzene-1,3-dicarbonyl chloride (CID 7451) is benzene-1,3-dicarbonyl chloride.
What is the SMILES notation for benzene-1,3-dicarbonyl chloride?
The canonical SMILES for benzene-1,3-dicarbonyl chloride is O=C(Cl)c1cccc(C(=O)Cl)c1.
What is the InChIKey of benzene-1,3-dicarbonyl chloride?
The InChIKey is FDQSRULYDNDXQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H.
What are the key properties of benzene-1,3-dicarbonyl chloride?
benzene-1,3-dicarbonyl chloride has a molecular weight of 203.02 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarbonyl chloride is sourced from PubChem (CID 7451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).