3-chloro-5-ethylbenzene-1,2-diol

C8H9ClO2 — CID 84654490

IUPAC3-chloro-5-ethylbenzene-1,2-diol
SMILESCCc1cc(O)c(O)c(Cl)c1
InChIInChI=1S/C8H9ClO2/c1-2-5-3-6(9)8(11)7(10)4-5/h3-4,10-11H,2H2,1H3
InChIKeyXREHEBUSXYRFQI-UHFFFAOYSA-N
MW172.61 g/mol
LogP2.31
Rot. Bonds1

About 3-chloro-5-ethylbenzene-1,2-diol

3-chloro-5-ethylbenzene-1,2-diol (PubChem CID 84654490) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is 3-chloro-5-ethylbenzene-1,2-diol.

Molecular Properties

Compound Name3-chloro-5-ethylbenzene-1,2-diol
PubChem CID84654490
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name3-chloro-5-ethylbenzene-1,2-diol
SMILESCCc1cc(O)c(O)c(Cl)c1
InChIInChI=1S/C8H9ClO2/c1-2-5-3-6(9)8(11)7(10)4-5/h3-4,10-11H,2H2,1H3
InChIKeyXREHEBUSXYRFQI-UHFFFAOYSA-N
XLogP2.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-5-ethylbenzene-1,2-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 3-chloro-5-ethylbenzene-1,2-diol?
The IUPAC name of 3-chloro-5-ethylbenzene-1,2-diol (CID 84654490) is 3-chloro-5-ethylbenzene-1,2-diol.
What is the SMILES notation for 3-chloro-5-ethylbenzene-1,2-diol?
The canonical SMILES for 3-chloro-5-ethylbenzene-1,2-diol is CCc1cc(O)c(O)c(Cl)c1.
What is the InChIKey of 3-chloro-5-ethylbenzene-1,2-diol?
The InChIKey is XREHEBUSXYRFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2/c1-2-5-3-6(9)8(11)7(10)4-5/h3-4,10-11H,2H2,1H3.
What are the key properties of 3-chloro-5-ethylbenzene-1,2-diol?
3-chloro-5-ethylbenzene-1,2-diol has a molecular weight of 172.61 g/mol, XLogP of 2.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethylbenzene-1,2-diol is sourced from PubChem (CID 84654490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).