3-(2-propan-2-ylimidazol-1-yl)propanenitrile

C9H13N3 — CID 21149508

IUPAC3-(2-propan-2-ylimidazol-1-yl)propanenitrile
SMILESCC(C)c1nccn1CCC#N
InChIInChI=1S/C9H13N3/c1-8(2)9-11-5-7-12(9)6-3-4-10/h5,7-8H,3,6H2,1-2H3
InChIKeySIALAAQDYFPPFQ-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.92
Rot. Bonds3

About 3-(2-propan-2-ylimidazol-1-yl)propanenitrile

3-(2-propan-2-ylimidazol-1-yl)propanenitrile (PubChem CID 21149508) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 3-(2-propan-2-ylimidazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(2-propan-2-ylimidazol-1-yl)propanenitrile
PubChem CID21149508
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name3-(2-propan-2-ylimidazol-1-yl)propanenitrile
SMILESCC(C)c1nccn1CCC#N
InChIInChI=1S/C9H13N3/c1-8(2)9-11-5-7-12(9)6-3-4-10/h5,7-8H,3,6H2,1-2H3
InChIKeySIALAAQDYFPPFQ-UHFFFAOYSA-N
XLogP1.92
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-propan-2-ylimidazol-1-yl)propanenitrile?
The IUPAC name of 3-(2-propan-2-ylimidazol-1-yl)propanenitrile (CID 21149508) is 3-(2-propan-2-ylimidazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(2-propan-2-ylimidazol-1-yl)propanenitrile?
The canonical SMILES for 3-(2-propan-2-ylimidazol-1-yl)propanenitrile is CC(C)c1nccn1CCC#N.
What is the InChIKey of 3-(2-propan-2-ylimidazol-1-yl)propanenitrile?
The InChIKey is SIALAAQDYFPPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-8(2)9-11-5-7-12(9)6-3-4-10/h5,7-8H,3,6H2,1-2H3.
What are the key properties of 3-(2-propan-2-ylimidazol-1-yl)propanenitrile?
3-(2-propan-2-ylimidazol-1-yl)propanenitrile has a molecular weight of 163.22 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-propan-2-ylimidazol-1-yl)propanenitrile is sourced from PubChem (CID 21149508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).