7-chlorocyclohepta-1,3,5-triene

C7H7Cl — CID 20564677

IUPAC7-chlorocyclohepta-1,3,5-triene
SMILESClC1C=CC=CC=C1
InChIInChI=1S/C7H7Cl/c8-7-5-3-1-2-4-6-7/h1-7H
InChIKeySPEBVZUAFNLZBI-UHFFFAOYSA-N
MW126.59 g/mol
LogP2.28
Rot. Bonds

About 7-chlorocyclohepta-1,3,5-triene

7-chlorocyclohepta-1,3,5-triene (PubChem CID 20564677) has the molecular formula C7H7Cl and a molecular weight of 126.59 g/mol. Its IUPAC name is 7-chlorocyclohepta-1,3,5-triene.

Molecular Properties

Compound Name7-chlorocyclohepta-1,3,5-triene
PubChem CID20564677
Molecular FormulaC7H7Cl
Molecular Weight126.59 g/mol
Exact Mass126.02
IUPAC Name7-chlorocyclohepta-1,3,5-triene
SMILESClC1C=CC=CC=C1
InChIInChI=1S/C7H7Cl/c8-7-5-3-1-2-4-6-7/h1-7H
InChIKeySPEBVZUAFNLZBI-UHFFFAOYSA-N
XLogP2.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.59
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chlorocyclohepta-1,3,5-triene?
The IUPAC name of 7-chlorocyclohepta-1,3,5-triene (CID 20564677) is 7-chlorocyclohepta-1,3,5-triene.
What is the SMILES notation for 7-chlorocyclohepta-1,3,5-triene?
The canonical SMILES for 7-chlorocyclohepta-1,3,5-triene is ClC1C=CC=CC=C1.
What is the InChIKey of 7-chlorocyclohepta-1,3,5-triene?
The InChIKey is SPEBVZUAFNLZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7Cl/c8-7-5-3-1-2-4-6-7/h1-7H.
What are the key properties of 7-chlorocyclohepta-1,3,5-triene?
7-chlorocyclohepta-1,3,5-triene has a molecular weight of 126.59 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chlorocyclohepta-1,3,5-triene is sourced from PubChem (CID 20564677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).