4-(1,3-benzodioxol-5-yl)benzene-1,2-diol

C13H10O4 — CID 141023999

IUPAC4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
SMILESOc1ccc(-c2ccc3c(c2)OCO3)cc1O
InChIInChI=1S/C13H10O4/c14-10-3-1-8(5-11(10)15)9-2-4-12-13(6-9)17-7-16-12/h1-6,14-15H,7H2
InChIKeyYWWGEVJXZRMMFB-UHFFFAOYSA-N
MW230.22 g/mol
LogP2.49
Rot. Bonds1

About 4-(1,3-benzodioxol-5-yl)benzene-1,2-diol

4-(1,3-benzodioxol-5-yl)benzene-1,2-diol (PubChem CID 141023999) has the molecular formula C13H10O4 and a molecular weight of 230.22 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
PubChem CID141023999
Molecular FormulaC13H10O4
Molecular Weight230.22 g/mol
Exact Mass230.06
IUPAC Name4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
SMILESOc1ccc(-c2ccc3c(c2)OCO3)cc1O
InChIInChI=1S/C13H10O4/c14-10-3-1-8(5-11(10)15)9-2-4-12-13(6-9)17-7-16-12/h1-6,14-15H,7H2
InChIKeyYWWGEVJXZRMMFB-UHFFFAOYSA-N
XLogP2.49
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-(1,3-benzodioxol-5-yl)-2-chlorophenol
CID 39232296
4-aminobenzene-1,2-diol;1,3-benzodioxol-5-amine
CID 161486189
4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 22478061
2-(1,3-benzodioxol-5-yl)-3,5-ditert-butylphenol
CID 10336510
7-(1,3-benzodioxol-5-yl)-3-hydroxynaphthalene-2-carboxylic acid
CID 59122812
1,3-benzodioxol-5-ol;methane
CID 68940822
[3-(1,3-benzodioxol-5-yl)phenyl]methanol
CID 118042431
4-(1,3-benzodioxol-5-yl)-3-methylphenol
CID 54078563
5-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 122200432
5-(2,3-dihydro-1,4-benzodioxin-6-yl)benzene-1,3-diol
CID 102219638
4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
CID 53223206
[5-[3-(aminomethyl)-4-(1,3-benzodioxol-5-yl)phenyl]-2-(1,3-benzodioxol-5-yl)phenyl]methanamine
CID 154597141

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)benzene-1,2-diol?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)benzene-1,2-diol (CID 141023999) is 4-(1,3-benzodioxol-5-yl)benzene-1,2-diol.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)benzene-1,2-diol?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)benzene-1,2-diol is Oc1ccc(-c2ccc3c(c2)OCO3)cc1O.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)benzene-1,2-diol?
The InChIKey is YWWGEVJXZRMMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O4/c14-10-3-1-8(5-11(10)15)9-2-4-12-13(6-9)17-7-16-12/h1-6,14-15H,7H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)benzene-1,2-diol?
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol has a molecular weight of 230.22 g/mol, XLogP of 2.49, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)benzene-1,2-diol is sourced from PubChem (CID 141023999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).