4-[2-(1H-imidazol-2-yl)-2-iminoethyl]benzonitrile

C12H10N4 — CID 139323556

IUPAC4-[2-(1H-imidazol-2-yl)-2-iminoethyl]benzonitrile
SMILES[H]/N=C(/Cc1ccc(C#N)cc1)c1ncc[nH]1
InChIInChI=1S/C12H10N4/c13-8-10-3-1-9(2-4-10)7-11(14)12-15-5-6-16-12/h1-6,14H,7H2,(H,15,16)/b14-11-
InChIKeyWFENMYAPFQCEDV-KAMYIIQDSA-N
MW210.24 g/mol
LogP1.89
Rot. Bonds3

About 4-[2-(1H-imidazol-2-yl)-2-iminoethyl]benzonitrile

4-[2-(1H-imidazol-2-yl)-2-iminoethyl]benzonitrile (PubChem CID 139323556) has the molecular formula C12H10N4 and a molecular weight of 210.24 g/mol. Its IUPAC name is 4-[2-(1H-imidazol-2-yl)-2-iminoethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(1H-imidazol-2-yl)-2-iminoethyl]benzonitrile
PubChem CID139323556
Molecular FormulaC12H10N4
Molecular Weight210.24 g/mol
Exact Mass210.09
IUPAC Name4-[2-(1H-imidazol-2-yl)-2-iminoethyl]benzonitrile
SMILES[H]/N=C(/Cc1ccc(C#N)cc1)c1ncc[nH]1
InChIInChI=1S/C12H10N4/c13-8-10-3-1-9(2-4-10)7-11(14)12-15-5-6-16-12/h1-6,14H,7H2,(H,15,16)/b14-11-
InChIKeyWFENMYAPFQCEDV-KAMYIIQDSA-N
XLogP1.89
TPSA76.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.24
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-imidazol-2-yl)-2-iminoethyl]benzonitrile?
The IUPAC name of 4-[2-(1H-imidazol-2-yl)-2-iminoethyl]benzonitrile (CID 139323556) is 4-[2-(1H-imidazol-2-yl)-2-iminoethyl]benzonitrile.
What is the SMILES notation for 4-[2-(1H-imidazol-2-yl)-2-iminoethyl]benzonitrile?
The canonical SMILES for 4-[2-(1H-imidazol-2-yl)-2-iminoethyl]benzonitrile is [H]/N=C(/Cc1ccc(C#N)cc1)c1ncc[nH]1.
What is the InChIKey of 4-[2-(1H-imidazol-2-yl)-2-iminoethyl]benzonitrile?
The InChIKey is WFENMYAPFQCEDV-KAMYIIQDSA-N. The full InChI is InChI=1S/C12H10N4/c13-8-10-3-1-9(2-4-10)7-11(14)12-15-5-6-16-12/h1-6,14H,7H2,(H,15,16)/b14-11-.
What are the key properties of 4-[2-(1H-imidazol-2-yl)-2-iminoethyl]benzonitrile?
4-[2-(1H-imidazol-2-yl)-2-iminoethyl]benzonitrile has a molecular weight of 210.24 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-imidazol-2-yl)-2-iminoethyl]benzonitrile is sourced from PubChem (CID 139323556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).