3,6-dichloro-1,3,4,6-tetramethylcyclohexa-1,4-diene

C10H14Cl2 — CID 121435162

IUPAC3,6-dichloro-1,3,4,6-tetramethylcyclohexa-1,4-diene
SMILESCC1=CC(C)(Cl)C(C)=CC1(C)Cl
InChIInChI=1S/C10H14Cl2/c1-7-5-10(4,12)8(2)6-9(7,3)11/h5-6H,1-4H3
InChIKeyWYKKSBUGCAEWSC-UHFFFAOYSA-N
MW205.13 g/mol
LogP3.89
Rot. Bonds

About 3,6-dichloro-1,3,4,6-tetramethylcyclohexa-1,4-diene

3,6-dichloro-1,3,4,6-tetramethylcyclohexa-1,4-diene (PubChem CID 121435162) has the molecular formula C10H14Cl2 and a molecular weight of 205.13 g/mol. Its IUPAC name is 3,6-dichloro-1,3,4,6-tetramethylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3,6-dichloro-1,3,4,6-tetramethylcyclohexa-1,4-diene
PubChem CID121435162
Molecular FormulaC10H14Cl2
Molecular Weight205.13 g/mol
Exact Mass204.05
IUPAC Name3,6-dichloro-1,3,4,6-tetramethylcyclohexa-1,4-diene
SMILESCC1=CC(C)(Cl)C(C)=CC1(C)Cl
InChIInChI=1S/C10H14Cl2/c1-7-5-10(4,12)8(2)6-9(7,3)11/h5-6H,1-4H3
InChIKeyWYKKSBUGCAEWSC-UHFFFAOYSA-N
XLogP3.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.13
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Chlor-p-xylol
CID 70269675
6-Chloro-1-fluoro-3,6-dimethylcyclohexa-1,3-diene
CID 141455513
5-Chloro-2,5-dimethylhex-2-ene
CID 22239114
1-Chloro-2-(chloromethyl)-5-methylhex-2-ene
CID 85707988
1-Chloro-4-methyl-3,6-dimethylidenecyclohexa-1,4-diene
CID 134888268
2-Hexene, 4,5-dichloro-2,5-dimethyl-
CID 519998
(5E)-3-chloro-3-methylhepta-1,5-diene
CID 13235245
5,5-Dichloro-2-methylhex-2-ene
CID 13416719
3-Chloro-1,3,5-trimethylcyclohexa-1,4-diene
CID 13435912
3-Chloro-1,3-dimethylcyclohexa-1,4-diene
CID 17859841
1,3,5-Trichloro-2,3,6-trimethylcyclohexa-1,4-diene
CID 19098758
1,3-Dichloro-2,3,5,6-tetramethylcyclohexa-1,4-diene
CID 19098761

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-1,3,4,6-tetramethylcyclohexa-1,4-diene?
The IUPAC name of 3,6-dichloro-1,3,4,6-tetramethylcyclohexa-1,4-diene (CID 121435162) is 3,6-dichloro-1,3,4,6-tetramethylcyclohexa-1,4-diene.
What is the SMILES notation for 3,6-dichloro-1,3,4,6-tetramethylcyclohexa-1,4-diene?
The canonical SMILES for 3,6-dichloro-1,3,4,6-tetramethylcyclohexa-1,4-diene is CC1=CC(C)(Cl)C(C)=CC1(C)Cl.
What is the InChIKey of 3,6-dichloro-1,3,4,6-tetramethylcyclohexa-1,4-diene?
The InChIKey is WYKKSBUGCAEWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2/c1-7-5-10(4,12)8(2)6-9(7,3)11/h5-6H,1-4H3.
What are the key properties of 3,6-dichloro-1,3,4,6-tetramethylcyclohexa-1,4-diene?
3,6-dichloro-1,3,4,6-tetramethylcyclohexa-1,4-diene has a molecular weight of 205.13 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-1,3,4,6-tetramethylcyclohexa-1,4-diene is sourced from PubChem (CID 121435162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).