3-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]propanenitrile

C13H11N3O2 — CID 116880138

IUPAC3-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]propanenitrile
SMILESN#CCCc1ncc(-c2ccc3c(c2)OCO3)[nH]1
InChIInChI=1S/C13H11N3O2/c14-5-1-2-13-15-7-10(16-13)9-3-4-11-12(6-9)18-8-17-11/h3-4,6-7H,1-2,8H2,(H,15,16)
InChIKeyYQHIMMOSMFSPLH-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.26
Rot. Bonds3

About 3-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]propanenitrile

3-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]propanenitrile (PubChem CID 116880138) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]propanenitrile
PubChem CID116880138
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name3-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]propanenitrile
SMILESN#CCCc1ncc(-c2ccc3c(c2)OCO3)[nH]1
InChIInChI=1S/C13H11N3O2/c14-5-1-2-13-15-7-10(16-13)9-3-4-11-12(6-9)18-8-17-11/h3-4,6-7H,1-2,8H2,(H,15,16)
InChIKeyYQHIMMOSMFSPLH-UHFFFAOYSA-N
XLogP2.26
TPSA70.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(3,4-dihydro-2H-chromen-6-yl)-1H-imidazol-2-yl]propanenitrile
CID 116880179
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-imidazol-2-yl]-N-methylmethanamine
CID 43651418
N-[[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]methyl]butan-2-amine
CID 60854851
3-[5-(4-ethylphenyl)-1H-imidazol-2-yl]propanenitrile
CID 116880113
2,5-bis(1,3-benzodioxol-5-yl)-1H-imidazole;molecular hydrogen
CID 143969673
N-[(E)-5-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]pent-2-en-3-yl]-2-methylbenzamide
CID 163980995
3-[5-(4-propan-2-yloxyphenyl)-1H-imidazol-2-yl]propanenitrile
CID 116880162
1-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]-2-methylpropan-1-amine
CID 43651339
cis-(1R,2S)-N-[[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]methyl]-2-methyl-N-propan-2-ylcyclopropane-1-carboxamide
CID 95334194
3-[5-(3,4-dihydro-2H-chromen-6-yl)-1H-imidazol-2-yl]propan-1-amine
CID 116876928
2-[2-(1,3-benzodioxol-5-yl)ethyl]-5-naphthalen-1-yl-1H-imidazole
CID 162220102
methyl N-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]carbamate
CID 70628448

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]propanenitrile?
The IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]propanenitrile (CID 116880138) is 3-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]propanenitrile.
What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]propanenitrile?
The canonical SMILES for 3-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]propanenitrile is N#CCCc1ncc(-c2ccc3c(c2)OCO3)[nH]1.
What is the InChIKey of 3-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]propanenitrile?
The InChIKey is YQHIMMOSMFSPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c14-5-1-2-13-15-7-10(16-13)9-3-4-11-12(6-9)18-8-17-11/h3-4,6-7H,1-2,8H2,(H,15,16).
What are the key properties of 3-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]propanenitrile?
3-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]propanenitrile has a molecular weight of 241.25 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzodioxol-5-yl)-1H-imidazol-2-yl]propanenitrile is sourced from PubChem (CID 116880138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).