5-cyclopenta-1,4-dien-1-ylbenzene-1,3-dicarbonyl chloride

C13H8Cl2O2 — CID 172797207

IUPAC5-cyclopenta-1,4-dien-1-ylbenzene-1,3-dicarbonyl chloride
SMILESO=C(Cl)c1cc(C(=O)Cl)cc(C2=CCC=C2)c1
InChIInChI=1S/C13H8Cl2O2/c14-12(16)10-5-9(8-3-1-2-4-8)6-11(7-10)13(15)17/h1,3-7H,2H2
InChIKeyVXRXXDFJYXUXDX-UHFFFAOYSA-N
MW267.11 g/mol
LogP3.79
Rot. Bonds3

About 5-cyclopenta-1,4-dien-1-ylbenzene-1,3-dicarbonyl chloride

5-cyclopenta-1,4-dien-1-ylbenzene-1,3-dicarbonyl chloride (PubChem CID 172797207) has the molecular formula C13H8Cl2O2 and a molecular weight of 267.11 g/mol. Its IUPAC name is 5-cyclopenta-1,4-dien-1-ylbenzene-1,3-dicarbonyl chloride.

Molecular Properties

Compound Name5-cyclopenta-1,4-dien-1-ylbenzene-1,3-dicarbonyl chloride
PubChem CID172797207
Molecular FormulaC13H8Cl2O2
Molecular Weight267.11 g/mol
Exact Mass265.99
IUPAC Name5-cyclopenta-1,4-dien-1-ylbenzene-1,3-dicarbonyl chloride
SMILESO=C(Cl)c1cc(C(=O)Cl)cc(C2=CCC=C2)c1
InChIInChI=1S/C13H8Cl2O2/c14-12(16)10-5-9(8-3-1-2-4-8)6-11(7-10)13(15)17/h1,3-7H,2H2
InChIKeyVXRXXDFJYXUXDX-UHFFFAOYSA-N
XLogP3.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.11
LogP ≤ 53.79
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 5-cyclopenta-1,4-dien-1-ylbenzene-1,3-dicarbonyl chloride?
The IUPAC name of 5-cyclopenta-1,4-dien-1-ylbenzene-1,3-dicarbonyl chloride (CID 172797207) is 5-cyclopenta-1,4-dien-1-ylbenzene-1,3-dicarbonyl chloride.
What is the SMILES notation for 5-cyclopenta-1,4-dien-1-ylbenzene-1,3-dicarbonyl chloride?
The canonical SMILES for 5-cyclopenta-1,4-dien-1-ylbenzene-1,3-dicarbonyl chloride is O=C(Cl)c1cc(C(=O)Cl)cc(C2=CCC=C2)c1.
What is the InChIKey of 5-cyclopenta-1,4-dien-1-ylbenzene-1,3-dicarbonyl chloride?
The InChIKey is VXRXXDFJYXUXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2O2/c14-12(16)10-5-9(8-3-1-2-4-8)6-11(7-10)13(15)17/h1,3-7H,2H2.
What are the key properties of 5-cyclopenta-1,4-dien-1-ylbenzene-1,3-dicarbonyl chloride?
5-cyclopenta-1,4-dien-1-ylbenzene-1,3-dicarbonyl chloride has a molecular weight of 267.11 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopenta-1,4-dien-1-ylbenzene-1,3-dicarbonyl chloride is sourced from PubChem (CID 172797207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).