2-(4-propan-2-ylimidazol-1-yl)acetonitrile

C8H11N3 — CID 163393413

IUPAC2-(4-propan-2-ylimidazol-1-yl)acetonitrile
SMILESCC(C)c1cn(CC#N)cn1
InChIInChI=1S/C8H11N3/c1-7(2)8-5-11(4-3-9)6-10-8/h5-7H,4H2,1-2H3
InChIKeyDKCHPUZAEGSLEN-UHFFFAOYSA-N
MW149.20 g/mol
LogP1.53
Rot. Bonds2

About 2-(4-propan-2-ylimidazol-1-yl)acetonitrile

2-(4-propan-2-ylimidazol-1-yl)acetonitrile (PubChem CID 163393413) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 2-(4-propan-2-ylimidazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-propan-2-ylimidazol-1-yl)acetonitrile
PubChem CID163393413
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name2-(4-propan-2-ylimidazol-1-yl)acetonitrile
SMILESCC(C)c1cn(CC#N)cn1
InChIInChI=1S/C8H11N3/c1-7(2)8-5-11(4-3-9)6-10-8/h5-7H,4H2,1-2H3
InChIKeyDKCHPUZAEGSLEN-UHFFFAOYSA-N
XLogP1.53
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylimidazol-1-yl)acetonitrile?
The IUPAC name of 2-(4-propan-2-ylimidazol-1-yl)acetonitrile (CID 163393413) is 2-(4-propan-2-ylimidazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-propan-2-ylimidazol-1-yl)acetonitrile?
The canonical SMILES for 2-(4-propan-2-ylimidazol-1-yl)acetonitrile is CC(C)c1cn(CC#N)cn1.
What is the InChIKey of 2-(4-propan-2-ylimidazol-1-yl)acetonitrile?
The InChIKey is DKCHPUZAEGSLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-7(2)8-5-11(4-3-9)6-10-8/h5-7H,4H2,1-2H3.
What are the key properties of 2-(4-propan-2-ylimidazol-1-yl)acetonitrile?
2-(4-propan-2-ylimidazol-1-yl)acetonitrile has a molecular weight of 149.20 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylimidazol-1-yl)acetonitrile is sourced from PubChem (CID 163393413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).