1,4-dichlorocyclohexa-1,4-diene

C6H6Cl2 — CID 12556286

IUPAC1,4-dichlorocyclohexa-1,4-diene
SMILESClC1=CCC(Cl)=CC1
InChIInChI=1S/C6H6Cl2/c7-5-1-2-6(8)4-3-5/h1,4H,2-3H2
InChIKeyNXAAKSTWXSDFIH-UHFFFAOYSA-N
MW149.02 g/mol
LogP3.03
Rot. Bonds

About 1,4-dichlorocyclohexa-1,4-diene

1,4-dichlorocyclohexa-1,4-diene (PubChem CID 12556286) has the molecular formula C6H6Cl2 and a molecular weight of 149.02 g/mol. Its IUPAC name is 1,4-dichlorocyclohexa-1,4-diene.

Molecular Properties

Compound Name1,4-dichlorocyclohexa-1,4-diene
PubChem CID12556286
Molecular FormulaC6H6Cl2
Molecular Weight149.02 g/mol
Exact Mass147.98
IUPAC Name1,4-dichlorocyclohexa-1,4-diene
SMILESClC1=CCC(Cl)=CC1
InChIInChI=1S/C6H6Cl2/c7-5-1-2-6(8)4-3-5/h1,4H,2-3H2
InChIKeyNXAAKSTWXSDFIH-UHFFFAOYSA-N
XLogP3.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.02
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,4-dichlorocyclohexa-1,4-diene?
The IUPAC name of 1,4-dichlorocyclohexa-1,4-diene (CID 12556286) is 1,4-dichlorocyclohexa-1,4-diene.
What is the SMILES notation for 1,4-dichlorocyclohexa-1,4-diene?
The canonical SMILES for 1,4-dichlorocyclohexa-1,4-diene is ClC1=CCC(Cl)=CC1.
What is the InChIKey of 1,4-dichlorocyclohexa-1,4-diene?
The InChIKey is NXAAKSTWXSDFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2/c7-5-1-2-6(8)4-3-5/h1,4H,2-3H2.
What are the key properties of 1,4-dichlorocyclohexa-1,4-diene?
1,4-dichlorocyclohexa-1,4-diene has a molecular weight of 149.02 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichlorocyclohexa-1,4-diene is sourced from PubChem (CID 12556286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).