5-chloro-3-(2-hydroxypropyl)-4-methylbenzene-1,2-diol

C10H13ClO3 — CID 117308659

IUPAC5-chloro-3-(2-hydroxypropyl)-4-methylbenzene-1,2-diol
SMILESCc1c(Cl)cc(O)c(O)c1CC(C)O
InChIInChI=1S/C10H13ClO3/c1-5(12)3-7-6(2)8(11)4-9(13)10(7)14/h4-5,12-14H,3H2,1-2H3
InChIKeyMAYWCTDESIIQQZ-UHFFFAOYSA-N
MW216.66 g/mol
LogP1.98
Rot. Bonds2

About 5-chloro-3-(2-hydroxypropyl)-4-methylbenzene-1,2-diol

5-chloro-3-(2-hydroxypropyl)-4-methylbenzene-1,2-diol (PubChem CID 117308659) has the molecular formula C10H13ClO3 and a molecular weight of 216.66 g/mol. Its IUPAC name is 5-chloro-3-(2-hydroxypropyl)-4-methylbenzene-1,2-diol.

Molecular Properties

Compound Name5-chloro-3-(2-hydroxypropyl)-4-methylbenzene-1,2-diol
PubChem CID117308659
Molecular FormulaC10H13ClO3
Molecular Weight216.66 g/mol
Exact Mass216.06
IUPAC Name5-chloro-3-(2-hydroxypropyl)-4-methylbenzene-1,2-diol
SMILESCc1c(Cl)cc(O)c(O)c1CC(C)O
InChIInChI=1S/C10H13ClO3/c1-5(12)3-7-6(2)8(11)4-9(13)10(7)14/h4-5,12-14H,3H2,1-2H3
InChIKeyMAYWCTDESIIQQZ-UHFFFAOYSA-N
XLogP1.98
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.66
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-bromo-4-(2-hydroxypropyl)-5-methylbenzene-1,2-diol
CID 117406451
5-(2-hydroxypropyl)benzene-1,2,3-triol
CID 141358903
1-(6-chloro-2,3-dimethylphenyl)propan-2-ol
CID 117288115
4-fluoro-3-(2-hydroxypropyl)benzene-1,2-diol
CID 117280369
4-chloro-5-fluoro-2-(2-hydroxypropyl)phenol
CID 117293006
1-(3-chloro-2,6-difluoro-5-methylphenyl)propan-2-ol
CID 117315026
3-chloro-2-(2-hydroxypropyl)-5,6-dimethoxyphenol
CID 117369237
4-bromo-2-(2-hydroxypropyl)-3-methylphenol
CID 117364048
5-(2-hydroxypropyl)-2,3-dimethylphenol
CID 117278410
6-chloro-2,3-difluoro-4-(2-hydroxypropyl)phenol
CID 117318846
2-(2-aminopropyl)-4-chloro-3-methylphenol
CID 117288922
ethyl 2-amino-3-(5-chloro-2-hydroxy-3,6-dimethylphenyl)propanoate
CID 170885710

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-hydroxypropyl)-4-methylbenzene-1,2-diol?
The IUPAC name of 5-chloro-3-(2-hydroxypropyl)-4-methylbenzene-1,2-diol (CID 117308659) is 5-chloro-3-(2-hydroxypropyl)-4-methylbenzene-1,2-diol.
What is the SMILES notation for 5-chloro-3-(2-hydroxypropyl)-4-methylbenzene-1,2-diol?
The canonical SMILES for 5-chloro-3-(2-hydroxypropyl)-4-methylbenzene-1,2-diol is Cc1c(Cl)cc(O)c(O)c1CC(C)O.
What is the InChIKey of 5-chloro-3-(2-hydroxypropyl)-4-methylbenzene-1,2-diol?
The InChIKey is MAYWCTDESIIQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO3/c1-5(12)3-7-6(2)8(11)4-9(13)10(7)14/h4-5,12-14H,3H2,1-2H3.
What are the key properties of 5-chloro-3-(2-hydroxypropyl)-4-methylbenzene-1,2-diol?
5-chloro-3-(2-hydroxypropyl)-4-methylbenzene-1,2-diol has a molecular weight of 216.66 g/mol, XLogP of 1.98, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2-hydroxypropyl)-4-methylbenzene-1,2-diol is sourced from PubChem (CID 117308659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).