3,6-bis(chloromethyl)-4,5-dimethylbenzene-1,2-diol

C10H12Cl2O2 — CID 86201321

IUPAC3,6-bis(chloromethyl)-4,5-dimethylbenzene-1,2-diol
SMILESCc1c(C)c(CCl)c(O)c(O)c1CCl
InChIInChI=1S/C10H12Cl2O2/c1-5-6(2)8(4-12)10(14)9(13)7(5)3-11/h13-14H,3-4H2,1-2H3
InChIKeySOQJWWMJDIHQBV-UHFFFAOYSA-N
MW235.11 g/mol
LogP3.19
Rot. Bonds2

About 3,6-bis(chloromethyl)-4,5-dimethylbenzene-1,2-diol

3,6-bis(chloromethyl)-4,5-dimethylbenzene-1,2-diol (PubChem CID 86201321) has the molecular formula C10H12Cl2O2 and a molecular weight of 235.11 g/mol. Its IUPAC name is 3,6-bis(chloromethyl)-4,5-dimethylbenzene-1,2-diol.

Molecular Properties

Compound Name3,6-bis(chloromethyl)-4,5-dimethylbenzene-1,2-diol
PubChem CID86201321
Molecular FormulaC10H12Cl2O2
Molecular Weight235.11 g/mol
Exact Mass234.02
IUPAC Name3,6-bis(chloromethyl)-4,5-dimethylbenzene-1,2-diol
SMILESCc1c(C)c(CCl)c(O)c(O)c1CCl
InChIInChI=1S/C10H12Cl2O2/c1-5-6(2)8(4-12)10(14)9(13)7(5)3-11/h13-14H,3-4H2,1-2H3
InChIKeySOQJWWMJDIHQBV-UHFFFAOYSA-N
XLogP3.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(chloromethyl)-4,5-dimethylbenzene-1,2-diol?
The IUPAC name of 3,6-bis(chloromethyl)-4,5-dimethylbenzene-1,2-diol (CID 86201321) is 3,6-bis(chloromethyl)-4,5-dimethylbenzene-1,2-diol.
What is the SMILES notation for 3,6-bis(chloromethyl)-4,5-dimethylbenzene-1,2-diol?
The canonical SMILES for 3,6-bis(chloromethyl)-4,5-dimethylbenzene-1,2-diol is Cc1c(C)c(CCl)c(O)c(O)c1CCl.
What is the InChIKey of 3,6-bis(chloromethyl)-4,5-dimethylbenzene-1,2-diol?
The InChIKey is SOQJWWMJDIHQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2O2/c1-5-6(2)8(4-12)10(14)9(13)7(5)3-11/h13-14H,3-4H2,1-2H3.
What are the key properties of 3,6-bis(chloromethyl)-4,5-dimethylbenzene-1,2-diol?
3,6-bis(chloromethyl)-4,5-dimethylbenzene-1,2-diol has a molecular weight of 235.11 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(chloromethyl)-4,5-dimethylbenzene-1,2-diol is sourced from PubChem (CID 86201321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).