2-(1,3-benzodioxol-5-yl)-1-hydroxy-4,5-dimethylimidazole

C12H12N2O3 — CID 134119166

IUPAC2-(1,3-benzodioxol-5-yl)-1-hydroxy-4,5-dimethylimidazole
SMILESCc1nc(-c2ccc3c(c2)OCO3)n(O)c1C
InChIInChI=1S/C12H12N2O3/c1-7-8(2)14(15)12(13-7)9-3-4-10-11(5-9)17-6-16-10/h3-5,15H,6H2,1-2H3
InChIKeyWDFWWKIPXOBIBS-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.13
Rot. Bonds1

About 2-(1,3-benzodioxol-5-yl)-1-hydroxy-4,5-dimethylimidazole

2-(1,3-benzodioxol-5-yl)-1-hydroxy-4,5-dimethylimidazole (PubChem CID 134119166) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-hydroxy-4,5-dimethylimidazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-hydroxy-4,5-dimethylimidazole
PubChem CID134119166
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-hydroxy-4,5-dimethylimidazole
SMILESCc1nc(-c2ccc3c(c2)OCO3)n(O)c1C
InChIInChI=1S/C12H12N2O3/c1-7-8(2)14(15)12(13-7)9-3-4-10-11(5-9)17-6-16-10/h3-5,15H,6H2,1-2H3
InChIKeyWDFWWKIPXOBIBS-UHFFFAOYSA-N
XLogP2.13
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-yl)-4-methylpyridine
CID 175812188
3-(1,3-benzodioxol-5-yl)-4-(2-methylpropyl)-1H-1,2,4-triazole-5-thione
CID 843574
3-(1,3-benzodioxol-5-yl)-1-methylpyrazol-5-amine
CID 43158870
2-(1,3-benzodioxol-5-yl)-4-chloro-6-methylpyrimidine
CID 43557789
5-(1,3-benzodioxol-5-yl)-3-methyl-1,2-oxazol-4-amine
CID 82472014
diethyl 4-(1,3-benzodioxol-5-yl)-2,6-dimethylpyridine-3,5-dicarboxylate
CID 10761728
2-(1,3-benzodioxol-5-yl)-6-methylimidazo[1,2-a]pyridin-3-amine
CID 63618611
methane;5-methyl-1,3-benzodioxole;1,4-xylene
CID 160857167
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
4-(1,3-benzodioxol-5-yl)-3-methylphenol
CID 54078563
9-(1,3-benzodioxol-5-yl)-7-methyl-8-oxido-[1,3]dioxolo[4,5-f]quinazolin-8-ium
CID 23505651
4-(1,3-benzodioxol-5-yl)-N-methyl-6-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-amine
CID 131908551

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-hydroxy-4,5-dimethylimidazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-hydroxy-4,5-dimethylimidazole (CID 134119166) is 2-(1,3-benzodioxol-5-yl)-1-hydroxy-4,5-dimethylimidazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-hydroxy-4,5-dimethylimidazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-hydroxy-4,5-dimethylimidazole is Cc1nc(-c2ccc3c(c2)OCO3)n(O)c1C.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-hydroxy-4,5-dimethylimidazole?
The InChIKey is WDFWWKIPXOBIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-7-8(2)14(15)12(13-7)9-3-4-10-11(5-9)17-6-16-10/h3-5,15H,6H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-hydroxy-4,5-dimethylimidazole?
2-(1,3-benzodioxol-5-yl)-1-hydroxy-4,5-dimethylimidazole has a molecular weight of 232.24 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-hydroxy-4,5-dimethylimidazole is sourced from PubChem (CID 134119166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).