2-chloro-5-methyl-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol

C9H9ClO2 — CID 123880194

IUPAC2-chloro-5-methyl-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol
SMILESC=c1c(C)c(O)c(=C)c(Cl)c1O
InChIInChI=1S/C9H9ClO2/c1-4-5(2)9(12)7(10)6(3)8(4)11/h11-12H,2-3H2,1H3
InChIKeyBYILTHZRGKSGGT-UHFFFAOYSA-N
MW184.62 g/mol
LogP0.88
Rot. Bonds

About 2-chloro-5-methyl-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol

2-chloro-5-methyl-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol (PubChem CID 123880194) has the molecular formula C9H9ClO2 and a molecular weight of 184.62 g/mol. Its IUPAC name is 2-chloro-5-methyl-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol.

Molecular Properties

Compound Name2-chloro-5-methyl-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol
PubChem CID123880194
Molecular FormulaC9H9ClO2
Molecular Weight184.62 g/mol
Exact Mass184.03
IUPAC Name2-chloro-5-methyl-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol
SMILESC=c1c(C)c(O)c(=C)c(Cl)c1O
InChIInChI=1S/C9H9ClO2/c1-4-5(2)9(12)7(10)6(3)8(4)11/h11-12H,2-3H2,1H3
InChIKeyBYILTHZRGKSGGT-UHFFFAOYSA-N
XLogP0.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.62
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-5-methyl-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol?
The IUPAC name of 2-chloro-5-methyl-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol (CID 123880194) is 2-chloro-5-methyl-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol.
What is the SMILES notation for 2-chloro-5-methyl-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol?
The canonical SMILES for 2-chloro-5-methyl-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol is C=c1c(C)c(O)c(=C)c(Cl)c1O.
What is the InChIKey of 2-chloro-5-methyl-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol?
The InChIKey is BYILTHZRGKSGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2/c1-4-5(2)9(12)7(10)6(3)8(4)11/h11-12H,2-3H2,1H3.
What are the key properties of 2-chloro-5-methyl-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol?
2-chloro-5-methyl-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol has a molecular weight of 184.62 g/mol, XLogP of 0.88, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-3,6-dimethylidenecyclohexa-1,4-diene-1,4-diol is sourced from PubChem (CID 123880194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).