2-(2-tert-butylimidazol-1-yl)acetonitrile

C9H13N3 — CID 82561565

IUPAC2-(2-tert-butylimidazol-1-yl)acetonitrile
SMILESCC(C)(C)c1nccn1CC#N
InChIInChI=1S/C9H13N3/c1-9(2,3)8-11-5-7-12(8)6-4-10/h5,7H,6H2,1-3H3
InChIKeyKFSMKUIFRUNNDU-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.70
Rot. Bonds1

About 2-(2-tert-butylimidazol-1-yl)acetonitrile

2-(2-tert-butylimidazol-1-yl)acetonitrile (PubChem CID 82561565) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 2-(2-tert-butylimidazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-tert-butylimidazol-1-yl)acetonitrile
PubChem CID82561565
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name2-(2-tert-butylimidazol-1-yl)acetonitrile
SMILESCC(C)(C)c1nccn1CC#N
InChIInChI=1S/C9H13N3/c1-9(2,3)8-11-5-7-12(8)6-4-10/h5,7H,6H2,1-3H3
InChIKeyKFSMKUIFRUNNDU-UHFFFAOYSA-N
XLogP1.70
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile
CID 82561566
2-(3-methyl-2-oxopyrazin-1-yl)acetonitrile
CID 130571123
3-[(2-tert-butylimidazol-1-yl)methyl]benzonitrile
CID 82561567
2-(1-ethylimidazol-2-yl)-2-methylbutanenitrile
CID 130544225
2-(2-phenylimidazol-1-yl)acetonitrile
CID 58743635
2-[2-(2-iodophenyl)imidazol-1-yl]acetonitrile
CID 82561718
3-[(2-tert-butylimidazol-1-yl)methyl]phenol
CID 82560371
2-[2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]acetonitrile
CID 82561680
2-[2-(pyridin-2-ylmethyl)imidazol-1-yl]acetonitrile
CID 82561469
4-[(2-tert-butylimidazol-1-yl)methyl]-1-cyclopentylpiperidine
CID 56865343
4-[2-[(tert-butylamino)methyl]imidazol-1-yl]butanenitrile
CID 62221300
2-[2-(2,4-difluorophenyl)imidazol-1-yl]acetonitrile
CID 82561742

Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butylimidazol-1-yl)acetonitrile?
The IUPAC name of 2-(2-tert-butylimidazol-1-yl)acetonitrile (CID 82561565) is 2-(2-tert-butylimidazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(2-tert-butylimidazol-1-yl)acetonitrile?
The canonical SMILES for 2-(2-tert-butylimidazol-1-yl)acetonitrile is CC(C)(C)c1nccn1CC#N.
What is the InChIKey of 2-(2-tert-butylimidazol-1-yl)acetonitrile?
The InChIKey is KFSMKUIFRUNNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-9(2,3)8-11-5-7-12(8)6-4-10/h5,7H,6H2,1-3H3.
What are the key properties of 2-(2-tert-butylimidazol-1-yl)acetonitrile?
2-(2-tert-butylimidazol-1-yl)acetonitrile has a molecular weight of 163.22 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butylimidazol-1-yl)acetonitrile is sourced from PubChem (CID 82561565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).