1,4-dichloro-3,6-dimethylcyclohexa-2,4-diene-1,2-diol

C8H10Cl2O2 — CID 177307332

IUPAC1,4-dichloro-3,6-dimethylcyclohexa-2,4-diene-1,2-diol
SMILESCC1=C(O)C(O)(Cl)C(C)C=C1Cl
InChIInChI=1S/C8H10Cl2O2/c1-4-3-6(9)5(2)7(11)8(4,10)12/h3-4,11-12H,1-2H3
InChIKeyNVKMSKORTIWPNJ-UHFFFAOYSA-N
MW209.07 g/mol
LogP2.52
Rot. Bonds

About 1,4-dichloro-3,6-dimethylcyclohexa-2,4-diene-1,2-diol

1,4-dichloro-3,6-dimethylcyclohexa-2,4-diene-1,2-diol (PubChem CID 177307332) has the molecular formula C8H10Cl2O2 and a molecular weight of 209.07 g/mol. Its IUPAC name is 1,4-dichloro-3,6-dimethylcyclohexa-2,4-diene-1,2-diol.

Molecular Properties

Compound Name1,4-dichloro-3,6-dimethylcyclohexa-2,4-diene-1,2-diol
PubChem CID177307332
Molecular FormulaC8H10Cl2O2
Molecular Weight209.07 g/mol
Exact Mass208.01
IUPAC Name1,4-dichloro-3,6-dimethylcyclohexa-2,4-diene-1,2-diol
SMILESCC1=C(O)C(O)(Cl)C(C)C=C1Cl
InChIInChI=1S/C8H10Cl2O2/c1-4-3-6(9)5(2)7(11)8(4,10)12/h3-4,11-12H,1-2H3
InChIKeyNVKMSKORTIWPNJ-UHFFFAOYSA-N
XLogP2.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.07
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-6-methylcyclohexa-2,4-dien-1-ol
CID 150816987
3-methylcyclopropen-1-ol
CID 173486632
2,3,5,6-tetrachloro-5,6-dimethylcyclohexa-1,3-dien-1-ol
CID 174395099
(1S,7R)-4-chloro-2-methylbicyclo[5.1.0]oct-3-en-1-ol
CID 135191708
5-chloro-1,4,6-trimethylcyclohexa-3,5-diene-1,2,3-triol
CID 70504475
3-amino-4-chloro-2-ethynyl-1,6-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 150674982
4,5-dimethylcyclohexa-2,6-diene-1,2-diol
CID 58085910
1,6-dimethyl-4-nitrosocyclohexa-2,4-dien-1-ol
CID 150174647
3-chloro-2-(2-methylcyclopropyl)phenol
CID 89070778
5,7-dichloro-3-methyl-1,8a-dihydroquinoline-2,4-diol
CID 142851512
propanoic acid;3,4,5-trimethylcyclohexa-1,5-diene-1,4-diol
CID 175041880
2,6-dichloro-3,5,5-trimethylcyclohexa-1,3-diene
CID 154414177

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-3,6-dimethylcyclohexa-2,4-diene-1,2-diol?
The IUPAC name of 1,4-dichloro-3,6-dimethylcyclohexa-2,4-diene-1,2-diol (CID 177307332) is 1,4-dichloro-3,6-dimethylcyclohexa-2,4-diene-1,2-diol.
What is the SMILES notation for 1,4-dichloro-3,6-dimethylcyclohexa-2,4-diene-1,2-diol?
The canonical SMILES for 1,4-dichloro-3,6-dimethylcyclohexa-2,4-diene-1,2-diol is CC1=C(O)C(O)(Cl)C(C)C=C1Cl.
What is the InChIKey of 1,4-dichloro-3,6-dimethylcyclohexa-2,4-diene-1,2-diol?
The InChIKey is NVKMSKORTIWPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2O2/c1-4-3-6(9)5(2)7(11)8(4,10)12/h3-4,11-12H,1-2H3.
What are the key properties of 1,4-dichloro-3,6-dimethylcyclohexa-2,4-diene-1,2-diol?
1,4-dichloro-3,6-dimethylcyclohexa-2,4-diene-1,2-diol has a molecular weight of 209.07 g/mol, XLogP of 2.52, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-3,6-dimethylcyclohexa-2,4-diene-1,2-diol is sourced from PubChem (CID 177307332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).