3,5-dichloro-2-propan-2-ylcyclohexa-1,3-diene

C9H12Cl2 — CID 91355833

IUPAC3,5-dichloro-2-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=CCC(Cl)C=C1Cl
InChIInChI=1S/C9H12Cl2/c1-6(2)8-4-3-7(10)5-9(8)11/h4-7H,3H2,1-2H3
InChIKeyKPIUYKANXOHQSG-UHFFFAOYSA-N
MW191.10 g/mol
LogP3.70
Rot. Bonds1

About 3,5-dichloro-2-propan-2-ylcyclohexa-1,3-diene

3,5-dichloro-2-propan-2-ylcyclohexa-1,3-diene (PubChem CID 91355833) has the molecular formula C9H12Cl2 and a molecular weight of 191.10 g/mol. Its IUPAC name is 3,5-dichloro-2-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3,5-dichloro-2-propan-2-ylcyclohexa-1,3-diene
PubChem CID91355833
Molecular FormulaC9H12Cl2
Molecular Weight191.10 g/mol
Exact Mass190.03
IUPAC Name3,5-dichloro-2-propan-2-ylcyclohexa-1,3-diene
SMILESCC(C)C1=CCC(Cl)C=C1Cl
InChIInChI=1S/C9H12Cl2/c1-6(2)8-4-3-7(10)5-9(8)11/h4-7H,3H2,1-2H3
InChIKeyKPIUYKANXOHQSG-UHFFFAOYSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.10
LogP ≤ 53.70
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

1,5-Dichloro-5,6-dimethylcyclohexa-1,3-diene
CID 67785401
5-Chloro-3-fluoro-2-propan-2-ylcyclohexa-1,3-diene
CID 68102316
6-Chloro-3-fluoro-1-propan-2-ylcyclohexa-1,3-diene
CID 70355974
1,5,6-Trichloro-2,3,6-tris(fluoromethyl)cyclohexa-1,3-diene
CID 88693682
(6R)-2,6-dichloro-5-ethyl-1-fluorocyclohexa-1,3-diene
CID 89189799
1-Chloro-5-fluoro-3,6-dimethylcyclohexa-1,3-diene
CID 90814976
1,6-Dichloro-5-ethyl-3-fluorocyclohexa-1,3-diene
CID 91129018
6-Chloro-1-fluoro-3,5-dimethylcyclohexa-1,3-diene
CID 91290378
1,5-Dichloro-4-fluoro-2-propan-2-ylcyclohexa-1,3-diene
CID 126663787
5-Chloro-1-fluoro-3,6-dimethylcyclohexa-1,3-diene
CID 132196980
6-Chloro-1-ethyl-3-fluoro-5-methylcyclohexa-1,3-diene
CID 135127586
5-(Chloromethyl)-2-fluoro-6-methylcyclohexa-1,3-diene
CID 141133416

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-2-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of 3,5-dichloro-2-propan-2-ylcyclohexa-1,3-diene (CID 91355833) is 3,5-dichloro-2-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for 3,5-dichloro-2-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for 3,5-dichloro-2-propan-2-ylcyclohexa-1,3-diene is CC(C)C1=CCC(Cl)C=C1Cl.
What is the InChIKey of 3,5-dichloro-2-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is KPIUYKANXOHQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2/c1-6(2)8-4-3-7(10)5-9(8)11/h4-7H,3H2,1-2H3.
What are the key properties of 3,5-dichloro-2-propan-2-ylcyclohexa-1,3-diene?
3,5-dichloro-2-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 191.10 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-2-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 91355833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).