cyclooctatetraenecarbonyl chloride

C9H7ClO — CID 53421631

IUPACcyclooctatetraenecarbonyl chloride
SMILESO=C(Cl)C1=CC=CC=CC=C1
InChIInChI=1S/C9H7ClO/c10-9(11)8-6-4-2-1-3-5-7-8/h1-7H
InChIKeyRUTRLNDKHNOGFV-UHFFFAOYSA-N
MW166.61 g/mol
LogP2.36
Rot. Bonds1

About cyclooctatetraenecarbonyl chloride

cyclooctatetraenecarbonyl chloride (PubChem CID 53421631) has the molecular formula C9H7ClO and a molecular weight of 166.61 g/mol. Its IUPAC name is cyclooctatetraenecarbonyl chloride.

Molecular Properties

Compound Namecyclooctatetraenecarbonyl chloride
PubChem CID53421631
Molecular FormulaC9H7ClO
Molecular Weight166.61 g/mol
Exact Mass166.02
IUPAC Namecyclooctatetraenecarbonyl chloride
SMILESO=C(Cl)C1=CC=CC=CC=C1
InChIInChI=1S/C9H7ClO/c10-9(11)8-6-4-2-1-3-5-7-8/h1-7H
InChIKeyRUTRLNDKHNOGFV-UHFFFAOYSA-N
XLogP2.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.61
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Benzoyl chloride;yttrium
CID 58817471
5-Fluoro-2-methylidenehexa-3,5-dienoyl chloride
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4-Fluorocyclohexa-1,5-diene-1-carbonyl chloride
CID 123543262
2,7-Difluorocyclohepta-1,3,6-triene-1-carbonyl chloride
CID 143055002
(2E)-4-fluoro-2-[(E)-2-fluoroprop-1-enyl]penta-2,4-dienoyl chloride
CID 143208579
(2E)-2-(1-fluoroethenyl)penta-2,4-dienoyl chloride
CID 144274499
(2E)-2-ethenyl-4-fluoropenta-2,4-dienoyl chloride
CID 144504108
6-(Trifluoromethyl)cyclohepta-1,4,6-triene-1-carbonyl chloride
CID 145586770
(2E)-4-methanidylidenehexa-2,5-dienoyl chloride;yttrium
CID 134850476
(2E,3E)-2-ethylidene-3-fluorohexa-3,5-dienoyl chloride
CID 172309918
1,4,6-Cycloheptatriene-1-carbonylchloride
CID 561489
(2E)-4-methylpenta-2,4-dienoyl chloride
CID 12408209

Frequently Asked Questions

What is the IUPAC name of cyclooctatetraenecarbonyl chloride?
The IUPAC name of cyclooctatetraenecarbonyl chloride (CID 53421631) is cyclooctatetraenecarbonyl chloride.
What is the SMILES notation for cyclooctatetraenecarbonyl chloride?
The canonical SMILES for cyclooctatetraenecarbonyl chloride is O=C(Cl)C1=CC=CC=CC=C1.
What is the InChIKey of cyclooctatetraenecarbonyl chloride?
The InChIKey is RUTRLNDKHNOGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO/c10-9(11)8-6-4-2-1-3-5-7-8/h1-7H.
What are the key properties of cyclooctatetraenecarbonyl chloride?
cyclooctatetraenecarbonyl chloride has a molecular weight of 166.61 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctatetraenecarbonyl chloride is sourced from PubChem (CID 53421631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).