1-[2-(1,3-benzodioxol-5-yl)ethyl]imidazole

C12H12N2O2 — CID 168800525

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]imidazole
SMILESc1cn(CCc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C12H12N2O2/c1-2-11-12(16-9-15-11)7-10(1)3-5-14-6-4-13-8-14/h1-2,4,6-8H,3,5,9H2
InChIKeyDSAOGHLFCHBYIS-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.85
Rot. Bonds3

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]imidazole

1-[2-(1,3-benzodioxol-5-yl)ethyl]imidazole (PubChem CID 168800525) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]imidazole.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]imidazole
PubChem CID168800525
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]imidazole
SMILESc1cn(CCc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C12H12N2O2/c1-2-11-12(16-9-15-11)7-10(1)3-5-14-6-4-13-8-14/h1-2,4,6-8H,3,5,9H2
InChIKeyDSAOGHLFCHBYIS-UHFFFAOYSA-N
XLogP1.85
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]imidazole?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]imidazole (CID 168800525) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]imidazole.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]imidazole?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]imidazole is c1cn(CCc2ccc3c(c2)OCO3)cn1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]imidazole?
The InChIKey is DSAOGHLFCHBYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-11-12(16-9-15-11)7-10(1)3-5-14-6-4-13-8-14/h1-2,4,6-8H,3,5,9H2.
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]imidazole?
1-[2-(1,3-benzodioxol-5-yl)ethyl]imidazole has a molecular weight of 216.24 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]imidazole is sourced from PubChem (CID 168800525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).