5-chlorocyclohexa-1,3-diene-1-carbaldehyde

C7H7ClO — CID 166963404

IUPAC5-chlorocyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=CC(Cl)C1
InChIInChI=1S/C7H7ClO/c8-7-3-1-2-6(4-7)5-9/h1-3,5,7H,4H2
InChIKeyHVOCKAHLCLMHAY-UHFFFAOYSA-N
MW142.59 g/mol
LogP1.68
Rot. Bonds1

About 5-chlorocyclohexa-1,3-diene-1-carbaldehyde

5-chlorocyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 166963404) has the molecular formula C7H7ClO and a molecular weight of 142.59 g/mol. Its IUPAC name is 5-chlorocyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-chlorocyclohexa-1,3-diene-1-carbaldehyde
PubChem CID166963404
Molecular FormulaC7H7ClO
Molecular Weight142.59 g/mol
Exact Mass142.02
IUPAC Name5-chlorocyclohexa-1,3-diene-1-carbaldehyde
SMILESO=CC1=CC=CC(Cl)C1
InChIInChI=1S/C7H7ClO/c8-7-3-1-2-6(4-7)5-9/h1-3,5,7H,4H2
InChIKeyHVOCKAHLCLMHAY-UHFFFAOYSA-N
XLogP1.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.59
LogP ≤ 51.68
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-chlorocyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 5-chlorocyclohexa-1,3-diene-1-carbaldehyde (CID 166963404) is 5-chlorocyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 5-chlorocyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 5-chlorocyclohexa-1,3-diene-1-carbaldehyde is O=CC1=CC=CC(Cl)C1.
What is the InChIKey of 5-chlorocyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is HVOCKAHLCLMHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO/c8-7-3-1-2-6(4-7)5-9/h1-3,5,7H,4H2.
What are the key properties of 5-chlorocyclohexa-1,3-diene-1-carbaldehyde?
5-chlorocyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 142.59 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chlorocyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 166963404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).