6-chlorocyclohexa-2,4-dien-1-one

C6H5ClO — CID 67322600

IUPAC6-chlorocyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=CC1Cl
InChIInChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-5H
InChIKeyGEAWPTXAKMRHRY-UHFFFAOYSA-N
MW128.56 g/mol
LogP1.29
Rot. Bonds

About 6-chlorocyclohexa-2,4-dien-1-one

6-chlorocyclohexa-2,4-dien-1-one (PubChem CID 67322600) has the molecular formula C6H5ClO and a molecular weight of 128.56 g/mol. Its IUPAC name is 6-chlorocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-chlorocyclohexa-2,4-dien-1-one
PubChem CID67322600
Molecular FormulaC6H5ClO
Molecular Weight128.56 g/mol
Exact Mass128.00
IUPAC Name6-chlorocyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=CC1Cl
InChIInChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-5H
InChIKeyGEAWPTXAKMRHRY-UHFFFAOYSA-N
XLogP1.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.56
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 6-chlorocyclohexa-2,4-dien-1-one?
The IUPAC name of 6-chlorocyclohexa-2,4-dien-1-one (CID 67322600) is 6-chlorocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-chlorocyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-chlorocyclohexa-2,4-dien-1-one is O=C1C=CC=CC1Cl.
What is the InChIKey of 6-chlorocyclohexa-2,4-dien-1-one?
The InChIKey is GEAWPTXAKMRHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-5H.
What are the key properties of 6-chlorocyclohexa-2,4-dien-1-one?
6-chlorocyclohexa-2,4-dien-1-one has a molecular weight of 128.56 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 67322600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).