2-(3-propan-2-ylimidazol-4-yl)acetonitrile

C8H11N3 — CID 84763142

IUPAC2-(3-propan-2-ylimidazol-4-yl)acetonitrile
SMILESCC(C)n1cncc1CC#N
InChIInChI=1S/C8H11N3/c1-7(2)11-6-10-5-8(11)3-4-9/h5-7H,3H2,1-2H3
InChIKeyBURUZKBYVMNZSJ-UHFFFAOYSA-N
MW149.20 g/mol
LogP1.53
Rot. Bonds2

About 2-(3-propan-2-ylimidazol-4-yl)acetonitrile

2-(3-propan-2-ylimidazol-4-yl)acetonitrile (PubChem CID 84763142) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 2-(3-propan-2-ylimidazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-propan-2-ylimidazol-4-yl)acetonitrile
PubChem CID84763142
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name2-(3-propan-2-ylimidazol-4-yl)acetonitrile
SMILESCC(C)n1cncc1CC#N
InChIInChI=1S/C8H11N3/c1-7(2)11-6-10-5-8(11)3-4-9/h5-7H,3H2,1-2H3
InChIKeyBURUZKBYVMNZSJ-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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Related Compounds

2-(3-ethylimidazol-4-yl)acetonitrile
CID 84648252
1-propan-2-yl-5-propylimidazole
CID 139308338
3-[(3-propan-2-ylimidazol-4-yl)methylamino]pentanenitrile
CID 66162579
5-(2,3-dimethylbutyl)-1-propan-2-ylimidazole
CID 59650396
1-(3-propan-2-ylimidazol-4-yl)propan-2-one
CID 83873505
1-propan-2-yl-5-[(2,3,4-trimethylpyrrol-1-yl)methyl]imidazole
CID 66154434
6-methyl-2-oxo-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyridine-3-carbonitrile
CID 107072974
3-bromo-4-[(3-propan-2-ylimidazol-4-yl)methylamino]benzonitrile
CID 66129909
2,2-dimethyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]cyclopropan-1-amine
CID 66162773
3-[(3-propan-2-ylimidazol-4-yl)methoxy]propan-1-amine
CID 106938076
4-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66129675
N'-[(3-propan-2-ylimidazol-4-yl)methyl]propane-1,3-diamine
CID 66132307

Frequently Asked Questions

What is the IUPAC name of 2-(3-propan-2-ylimidazol-4-yl)acetonitrile?
The IUPAC name of 2-(3-propan-2-ylimidazol-4-yl)acetonitrile (CID 84763142) is 2-(3-propan-2-ylimidazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(3-propan-2-ylimidazol-4-yl)acetonitrile?
The canonical SMILES for 2-(3-propan-2-ylimidazol-4-yl)acetonitrile is CC(C)n1cncc1CC#N.
What is the InChIKey of 2-(3-propan-2-ylimidazol-4-yl)acetonitrile?
The InChIKey is BURUZKBYVMNZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-7(2)11-6-10-5-8(11)3-4-9/h5-7H,3H2,1-2H3.
What are the key properties of 2-(3-propan-2-ylimidazol-4-yl)acetonitrile?
2-(3-propan-2-ylimidazol-4-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-(3-propan-2-ylimidazol-4-yl)acetonitrile is sourced from PubChem (CID 84763142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).