5-chloro-2,5-dimethylcyclohexa-1,3-diene

C8H11Cl — CID 70269675

IUPAC5-chloro-2,5-dimethylcyclohexa-1,3-diene
SMILESCC1=CCC(C)(Cl)C=C1
InChIInChI=1S/C8H11Cl/c1-7-3-5-8(2,9)6-4-7/h3-5H,6H2,1-2H3
InChIKeyASZYOKACEMJVNP-UHFFFAOYSA-N
MW142.63 g/mol
LogP2.89
Rot. Bonds

About 5-chloro-2,5-dimethylcyclohexa-1,3-diene

5-chloro-2,5-dimethylcyclohexa-1,3-diene (PubChem CID 70269675) has the molecular formula C8H11Cl and a molecular weight of 142.63 g/mol. Its IUPAC name is 5-chloro-2,5-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-chloro-2,5-dimethylcyclohexa-1,3-diene
PubChem CID70269675
Molecular FormulaC8H11Cl
Molecular Weight142.63 g/mol
Exact Mass142.05
IUPAC Name5-chloro-2,5-dimethylcyclohexa-1,3-diene
SMILESCC1=CCC(C)(Cl)C=C1
InChIInChI=1S/C8H11Cl/c1-7-3-5-8(2,9)6-4-7/h3-5H,6H2,1-2H3
InChIKeyASZYOKACEMJVNP-UHFFFAOYSA-N
XLogP2.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.63
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 129714451
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2-Chloroxylene
CID 20259201
1-Chlorophenylethane
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p-Dichlorstyrol
CID 22165055
o-Dichlorxylol
CID 23052222
1-Chloro-3,6-dimethylidenecyclohexa-1,4-diene
CID 59959981
p-Dichlortoluen
CID 66643291
p-Chloromethylene styrene
CID 67127404
1,5-Dichloro-5,6-dimethylcyclohexa-1,3-diene
CID 67785401
2,5-Dichloroxylene
CID 68565778
Magnesium;propan-2-ylbenzene;chloride
CID 87245785

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,5-dimethylcyclohexa-1,3-diene?
The IUPAC name of 5-chloro-2,5-dimethylcyclohexa-1,3-diene (CID 70269675) is 5-chloro-2,5-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 5-chloro-2,5-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 5-chloro-2,5-dimethylcyclohexa-1,3-diene is CC1=CCC(C)(Cl)C=C1.
What is the InChIKey of 5-chloro-2,5-dimethylcyclohexa-1,3-diene?
The InChIKey is ASZYOKACEMJVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl/c1-7-3-5-8(2,9)6-4-7/h3-5H,6H2,1-2H3.
What are the key properties of 5-chloro-2,5-dimethylcyclohexa-1,3-diene?
5-chloro-2,5-dimethylcyclohexa-1,3-diene has a molecular weight of 142.63 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,5-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 70269675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).