5-chlorocyclohepta-1,3,6-triene-1-carbaldehyde

C8H7ClO — CID 90895965

IUPAC5-chlorocyclohepta-1,3,6-triene-1-carbaldehyde
SMILESO=CC1=CC=CC(Cl)C=C1
InChIInChI=1S/C8H7ClO/c9-8-3-1-2-7(6-10)4-5-8/h1-6,8H
InChIKeyASKZUMKIGAJERH-UHFFFAOYSA-N
MW154.60 g/mol
LogP1.85
Rot. Bonds1

About 5-chlorocyclohepta-1,3,6-triene-1-carbaldehyde

5-chlorocyclohepta-1,3,6-triene-1-carbaldehyde (PubChem CID 90895965) has the molecular formula C8H7ClO and a molecular weight of 154.60 g/mol. Its IUPAC name is 5-chlorocyclohepta-1,3,6-triene-1-carbaldehyde.

Molecular Properties

Compound Name5-chlorocyclohepta-1,3,6-triene-1-carbaldehyde
PubChem CID90895965
Molecular FormulaC8H7ClO
Molecular Weight154.60 g/mol
Exact Mass154.02
IUPAC Name5-chlorocyclohepta-1,3,6-triene-1-carbaldehyde
SMILESO=CC1=CC=CC(Cl)C=C1
InChIInChI=1S/C8H7ClO/c9-8-3-1-2-7(6-10)4-5-8/h1-6,8H
InChIKeyASKZUMKIGAJERH-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chlorocyclohepta-1,3,6-triene-1-carbaldehyde?
The IUPAC name of 5-chlorocyclohepta-1,3,6-triene-1-carbaldehyde (CID 90895965) is 5-chlorocyclohepta-1,3,6-triene-1-carbaldehyde.
What is the SMILES notation for 5-chlorocyclohepta-1,3,6-triene-1-carbaldehyde?
The canonical SMILES for 5-chlorocyclohepta-1,3,6-triene-1-carbaldehyde is O=CC1=CC=CC(Cl)C=C1.
What is the InChIKey of 5-chlorocyclohepta-1,3,6-triene-1-carbaldehyde?
The InChIKey is ASKZUMKIGAJERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO/c9-8-3-1-2-7(6-10)4-5-8/h1-6,8H.
What are the key properties of 5-chlorocyclohepta-1,3,6-triene-1-carbaldehyde?
5-chlorocyclohepta-1,3,6-triene-1-carbaldehyde has a molecular weight of 154.60 g/mol, XLogP of 1.85, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorocyclohepta-1,3,6-triene-1-carbaldehyde is sourced from PubChem (CID 90895965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).