2-(1H-imidazol-2-yl)acetonitrile

C5H5N3 — CID 14207546

IUPAC2-(1H-imidazol-2-yl)acetonitrile
SMILESN#CCc1ncc[nH]1
InChIInChI=1S/C5H5N3/c6-2-1-5-7-3-4-8-5/h3-4H,1H2,(H,7,8)
InChIKeyBOIZRKNKILSBTB-UHFFFAOYSA-N
MW107.12 g/mol
LogP0.48
Rot. Bonds1

About 2-(1H-imidazol-2-yl)acetonitrile

2-(1H-imidazol-2-yl)acetonitrile (PubChem CID 14207546) has the molecular formula C5H5N3 and a molecular weight of 107.12 g/mol. Its IUPAC name is 2-(1H-imidazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(1H-imidazol-2-yl)acetonitrile
PubChem CID14207546
Molecular FormulaC5H5N3
Molecular Weight107.12 g/mol
Exact Mass107.05
IUPAC Name2-(1H-imidazol-2-yl)acetonitrile
SMILESN#CCc1ncc[nH]1
InChIInChI=1S/C5H5N3/c6-2-1-5-7-3-4-8-5/h3-4H,1H2,(H,7,8)
InChIKeyBOIZRKNKILSBTB-UHFFFAOYSA-N
XLogP0.48
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.12
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-yl)acetonitrile?
The IUPAC name of 2-(1H-imidazol-2-yl)acetonitrile (CID 14207546) is 2-(1H-imidazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(1H-imidazol-2-yl)acetonitrile?
The canonical SMILES for 2-(1H-imidazol-2-yl)acetonitrile is N#CCc1ncc[nH]1.
What is the InChIKey of 2-(1H-imidazol-2-yl)acetonitrile?
The InChIKey is BOIZRKNKILSBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3/c6-2-1-5-7-3-4-8-5/h3-4H,1H2,(H,7,8).
What are the key properties of 2-(1H-imidazol-2-yl)acetonitrile?
2-(1H-imidazol-2-yl)acetonitrile has a molecular weight of 107.12 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-yl)acetonitrile is sourced from PubChem (CID 14207546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).