2-tert-butyl-1H-imidazole-5-carbonitrile

C8H11N3 — CID 58994386

IUPAC2-tert-butyl-1H-imidazole-5-carbonitrile
SMILESCC(C)(C)c1ncc(C#N)[nH]1
InChIInChI=1S/C8H11N3/c1-8(2,3)7-10-5-6(4-9)11-7/h5H,1-3H3,(H,10,11)
InChIKeySUTRHSHIBSFHCD-UHFFFAOYSA-N
MW149.20 g/mol
LogP1.58
Rot. Bonds

About 2-tert-butyl-1H-imidazole-5-carbonitrile

2-tert-butyl-1H-imidazole-5-carbonitrile (PubChem CID 58994386) has the molecular formula C8H11N3 and a molecular weight of 149.20 g/mol. Its IUPAC name is 2-tert-butyl-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-tert-butyl-1H-imidazole-5-carbonitrile
PubChem CID58994386
Molecular FormulaC8H11N3
Molecular Weight149.20 g/mol
Exact Mass149.10
IUPAC Name2-tert-butyl-1H-imidazole-5-carbonitrile
SMILESCC(C)(C)c1ncc(C#N)[nH]1
InChIInChI=1S/C8H11N3/c1-8(2,3)7-10-5-6(4-9)11-7/h5H,1-3H3,(H,10,11)
InChIKeySUTRHSHIBSFHCD-UHFFFAOYSA-N
XLogP1.58
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.20
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-tert-butyl-1H-imidazole-5-carbonitrile (CID 58994386) is 2-tert-butyl-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-tert-butyl-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-tert-butyl-1H-imidazole-5-carbonitrile is CC(C)(C)c1ncc(C#N)[nH]1.
What is the InChIKey of 2-tert-butyl-1H-imidazole-5-carbonitrile?
The InChIKey is SUTRHSHIBSFHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3/c1-8(2,3)7-10-5-6(4-9)11-7/h5H,1-3H3,(H,10,11).
What are the key properties of 2-tert-butyl-1H-imidazole-5-carbonitrile?
2-tert-butyl-1H-imidazole-5-carbonitrile has a molecular weight of 149.20 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 58994386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).