cyclohepta-2,4,7-triene-1,4-dicarbonyl chloride

C9H6Cl2O2 — CID 146590526

IUPACcyclohepta-2,4,7-triene-1,4-dicarbonyl chloride
SMILESO=C(Cl)C1=CCC=C(C(=O)Cl)C=C1
InChIInChI=1S/C9H6Cl2O2/c10-8(12)6-2-1-3-7(5-4-6)9(11)13/h2-5H,1H2
InChIKeyXETAMCHZALZAID-UHFFFAOYSA-N
MW217.05 g/mol
LogP2.33
Rot. Bonds2

About cyclohepta-2,4,7-triene-1,4-dicarbonyl chloride

cyclohepta-2,4,7-triene-1,4-dicarbonyl chloride (PubChem CID 146590526) has the molecular formula C9H6Cl2O2 and a molecular weight of 217.05 g/mol. Its IUPAC name is cyclohepta-2,4,7-triene-1,4-dicarbonyl chloride.

Molecular Properties

Compound Namecyclohepta-2,4,7-triene-1,4-dicarbonyl chloride
PubChem CID146590526
Molecular FormulaC9H6Cl2O2
Molecular Weight217.05 g/mol
Exact Mass215.97
IUPAC Namecyclohepta-2,4,7-triene-1,4-dicarbonyl chloride
SMILESO=C(Cl)C1=CCC=C(C(=O)Cl)C=C1
InChIInChI=1S/C9H6Cl2O2/c10-8(12)6-2-1-3-7(5-4-6)9(11)13/h2-5H,1H2
InChIKeyXETAMCHZALZAID-UHFFFAOYSA-N
XLogP2.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.05
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-prop-2-enoylcyclohexa-1,5-diene-1-carbonyl chloride
CID 163747982
5-boronocyclohepta-1,4,6-triene-1-carboxylic acid
CID 143103160
methyl 5-methylcyclohepta-1,4,6-triene-1-carboxylate
CID 143390279
cyclooctatetraenecarbonyl chloride
CID 53421631
4-(5-chlorocyclohepta-1,4,6-trien-1-yl)-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
CID 162602228
5-propan-2-ylcyclohepta-1,4,6-triene-1-carbohydrazide
CID 170440265
5-cyclopenta-1,4-dien-1-ylbenzene-1,3-dicarbonyl chloride
CID 172797207
5-bromo-4-methylcyclohexa-1,5-diene-1-carbonyl chloride
CID 123339926
4-[2-(4-carbonochloridoylcyclohexa-2,4-dien-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoyl chloride
CID 89357307
benzene-1,3,5-tricarbonyl chloride;cyclohexane
CID 174669579
bis(4-sulfanylidenecyclohexa-1,5-dien-1-yl)methanone
CID 19822594
CID 160651771
CID 160651771

Frequently Asked Questions

What is the IUPAC name of cyclohepta-2,4,7-triene-1,4-dicarbonyl chloride?
The IUPAC name of cyclohepta-2,4,7-triene-1,4-dicarbonyl chloride (CID 146590526) is cyclohepta-2,4,7-triene-1,4-dicarbonyl chloride.
What is the SMILES notation for cyclohepta-2,4,7-triene-1,4-dicarbonyl chloride?
The canonical SMILES for cyclohepta-2,4,7-triene-1,4-dicarbonyl chloride is O=C(Cl)C1=CCC=C(C(=O)Cl)C=C1.
What is the InChIKey of cyclohepta-2,4,7-triene-1,4-dicarbonyl chloride?
The InChIKey is XETAMCHZALZAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2O2/c10-8(12)6-2-1-3-7(5-4-6)9(11)13/h2-5H,1H2.
What are the key properties of cyclohepta-2,4,7-triene-1,4-dicarbonyl chloride?
cyclohepta-2,4,7-triene-1,4-dicarbonyl chloride has a molecular weight of 217.05 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohepta-2,4,7-triene-1,4-dicarbonyl chloride is sourced from PubChem (CID 146590526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).