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'}

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Related Compounds

2-(aminomethyl)-6-chloro-4-ethylphenol;hydrochloride
CID 45259762
2-chloro-4-ethyl-6-(3-hydroxypropyl)phenol
CID 117305990
2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)ethyl]phenol
CID 22112154
5-ethyl-3-(2-hydroxyphenyl)benzene-1,2-diol
CID 101302987
3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2,2-dimethylpropanoic acid
CID 117395228
2-(5-amino-1,2-oxazol-4-yl)-6-chloro-4-ethylphenol
CID 117349778
2-chloro-4-ethyl-6-(piperidin-4-ylmethyl)phenol
CID 117387726
2-(2,4-dichlorophenoxy)-5-ethylphenol
CID 25023958
2,3-dichloro-5-ethylpyridine
CID 20678674
4-(2-aminoethyl)-2,6-dichlorophenol;hydrochloride
CID 23071601
ethane;4-ethyl-2,6-dimethylphenol
CID 143343408
4-ethyl-2,6-dimethylphenol;methane
CID 159618487

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).