2-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2H-benzimidazole

C16H16N2O2 — CID 678644

IUPAC2-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2H-benzimidazole
SMILESCN1c2ccccc2N(C)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O2/c1-17-12-5-3-4-6-13(12)18(2)16(17)11-7-8-14-15(9-11)20-10-19-14/h3-9,16H,10H2,1-2H3
InChIKeyBADRXCZZUGMXDN-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.00
Rot. Bonds1

About 2-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2H-benzimidazole

2-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2H-benzimidazole (PubChem CID 678644) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2H-benzimidazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2H-benzimidazole
PubChem CID678644
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name2-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2H-benzimidazole
SMILESCN1c2ccccc2N(C)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C16H16N2O2/c1-17-12-5-3-4-6-13(12)18(2)16(17)11-7-8-14-15(9-11)20-10-19-14/h3-9,16H,10H2,1-2H3
InChIKeyBADRXCZZUGMXDN-UHFFFAOYSA-N
XLogP3.00
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2H-benzimidazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2H-benzimidazole (CID 678644) is 2-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2H-benzimidazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2H-benzimidazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2H-benzimidazole is CN1c2ccccc2N(C)C1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2H-benzimidazole?
The InChIKey is BADRXCZZUGMXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-17-12-5-3-4-6-13(12)18(2)16(17)11-7-8-14-15(9-11)20-10-19-14/h3-9,16H,10H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2H-benzimidazole?
2-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2H-benzimidazole has a molecular weight of 268.32 g/mol, XLogP of 3.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1,3-dimethyl-2H-benzimidazole is sourced from PubChem (CID 678644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).