5,6-dichlorocyclohexa-2,4-dien-1-one

C6H4Cl2O — CID 67658522

IUPAC5,6-dichlorocyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C(Cl)C1Cl
InChIInChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,6H
InChIKeyNGWPSKXUQHZTSY-UHFFFAOYSA-N
MW163.00 g/mol
LogP1.86
Rot. Bonds

About 5,6-dichlorocyclohexa-2,4-dien-1-one

5,6-dichlorocyclohexa-2,4-dien-1-one (PubChem CID 67658522) has the molecular formula C6H4Cl2O and a molecular weight of 163.00 g/mol. Its IUPAC name is 5,6-dichlorocyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name5,6-dichlorocyclohexa-2,4-dien-1-one
PubChem CID67658522
Molecular FormulaC6H4Cl2O
Molecular Weight163.00 g/mol
Exact Mass161.96
IUPAC Name5,6-dichlorocyclohexa-2,4-dien-1-one
SMILESO=C1C=CC=C(Cl)C1Cl
InChIInChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,6H
InChIKeyNGWPSKXUQHZTSY-UHFFFAOYSA-N
XLogP1.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.00
LogP ≤ 51.86
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 5,6-dichlorocyclohexa-2,4-dien-1-one?
The IUPAC name of 5,6-dichlorocyclohexa-2,4-dien-1-one (CID 67658522) is 5,6-dichlorocyclohexa-2,4-dien-1-one.
What is the SMILES notation for 5,6-dichlorocyclohexa-2,4-dien-1-one?
The canonical SMILES for 5,6-dichlorocyclohexa-2,4-dien-1-one is O=C1C=CC=C(Cl)C1Cl.
What is the InChIKey of 5,6-dichlorocyclohexa-2,4-dien-1-one?
The InChIKey is NGWPSKXUQHZTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,6H.
What are the key properties of 5,6-dichlorocyclohexa-2,4-dien-1-one?
5,6-dichlorocyclohexa-2,4-dien-1-one has a molecular weight of 163.00 g/mol, XLogP of 1.86, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichlorocyclohexa-2,4-dien-1-one is sourced from PubChem (CID 67658522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).