2-imidazol-1-ylacetonitrile;propanenitrile;hydrochloride

C8H11ClN4 — CID 145097048

IUPAC2-imidazol-1-ylacetonitrile;propanenitrile;hydrochloride
SMILESCCC#N.Cl.N#CCn1ccnc1
InChIInChI=1S/C5H5N3.C3H5N.ClH/c6-1-3-8-4-2-7-5-8;1-2-3-4;/h2,4-5H,3H2;2H2,1H3;1H
InChIKeyTVWNPYYLDNXGFX-UHFFFAOYSA-N
MW198.66 g/mol
LogP1.75
Rot. Bonds1

About 2-imidazol-1-ylacetonitrile;propanenitrile;hydrochloride

2-imidazol-1-ylacetonitrile;propanenitrile;hydrochloride (PubChem CID 145097048) has the molecular formula C8H11ClN4 and a molecular weight of 198.66 g/mol. Its IUPAC name is 2-imidazol-1-ylacetonitrile;propanenitrile;hydrochloride.

Molecular Properties

Compound Name2-imidazol-1-ylacetonitrile;propanenitrile;hydrochloride
PubChem CID145097048
Molecular FormulaC8H11ClN4
Molecular Weight198.66 g/mol
Exact Mass198.07
IUPAC Name2-imidazol-1-ylacetonitrile;propanenitrile;hydrochloride
SMILESCCC#N.Cl.N#CCn1ccnc1
InChIInChI=1S/C5H5N3.C3H5N.ClH/c6-1-3-8-4-2-7-5-8;1-2-3-4;/h2,4-5H,3H2;2H2,1H3;1H
InChIKeyTVWNPYYLDNXGFX-UHFFFAOYSA-N
XLogP1.75
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.66
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-ylacetonitrile;propanenitrile;hydrochloride?
The IUPAC name of 2-imidazol-1-ylacetonitrile;propanenitrile;hydrochloride (CID 145097048) is 2-imidazol-1-ylacetonitrile;propanenitrile;hydrochloride.
What is the SMILES notation for 2-imidazol-1-ylacetonitrile;propanenitrile;hydrochloride?
The canonical SMILES for 2-imidazol-1-ylacetonitrile;propanenitrile;hydrochloride is CCC#N.Cl.N#CCn1ccnc1.
What is the InChIKey of 2-imidazol-1-ylacetonitrile;propanenitrile;hydrochloride?
The InChIKey is TVWNPYYLDNXGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3.C3H5N.ClH/c6-1-3-8-4-2-7-5-8;1-2-3-4;/h2,4-5H,3H2;2H2,1H3;1H.
What are the key properties of 2-imidazol-1-ylacetonitrile;propanenitrile;hydrochloride?
2-imidazol-1-ylacetonitrile;propanenitrile;hydrochloride has a molecular weight of 198.66 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-ylacetonitrile;propanenitrile;hydrochloride is sourced from PubChem (CID 145097048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).