cyclohepta-1,4,6-triene-1-carbonyl chloride

C8H7ClO — CID 561489

IUPACcyclohepta-1,4,6-triene-1-carbonyl chloride
SMILESO=C(Cl)C1=CCC=CC=C1
InChIInChI=1S/C8H7ClO/c9-8(10)7-5-3-1-2-4-6-7/h1-3,5-6H,4H2
InChIKeyJEJGMTVHQDSOBC-UHFFFAOYSA-N
MW154.60 g/mol
LogP2.19
Rot. Bonds1

About cyclohepta-1,4,6-triene-1-carbonyl chloride

cyclohepta-1,4,6-triene-1-carbonyl chloride (PubChem CID 561489) has the molecular formula C8H7ClO and a molecular weight of 154.60 g/mol. Its IUPAC name is cyclohepta-1,4,6-triene-1-carbonyl chloride.

Molecular Properties

Compound Namecyclohepta-1,4,6-triene-1-carbonyl chloride
PubChem CID561489
Molecular FormulaC8H7ClO
Molecular Weight154.60 g/mol
Exact Mass154.02
IUPAC Namecyclohepta-1,4,6-triene-1-carbonyl chloride
SMILESO=C(Cl)C1=CCC=CC=C1
InChIInChI=1S/C8H7ClO/c9-8(10)7-5-3-1-2-4-6-7/h1-3,5-6H,4H2
InChIKeyJEJGMTVHQDSOBC-UHFFFAOYSA-N
XLogP2.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.60
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 cyclohepta-1,4,6-triene-1-carbonyl chloride?
The IUPAC name of cyclohepta-1,4,6-triene-1-carbonyl chloride (CID 561489) is cyclohepta-1,4,6-triene-1-carbonyl chloride.
What is the SMILES notation for cyclohepta-1,4,6-triene-1-carbonyl chloride?
The canonical SMILES for cyclohepta-1,4,6-triene-1-carbonyl chloride is O=C(Cl)C1=CCC=CC=C1.
What is the InChIKey of cyclohepta-1,4,6-triene-1-carbonyl chloride?
The InChIKey is JEJGMTVHQDSOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO/c9-8(10)7-5-3-1-2-4-6-7/h1-3,5-6H,4H2.
What are the key properties of cyclohepta-1,4,6-triene-1-carbonyl chloride?
cyclohepta-1,4,6-triene-1-carbonyl chloride has a molecular weight of 154.60 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-1,4,6-triene-1-carbonyl chloride is sourced from PubChem (CID 561489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).