4-(2-methylimidazol-1-yl)-2,2-diphenylbutanenitrile

C20H19N3 — CID 10000966

IUPAC4-(2-methylimidazol-1-yl)-2,2-diphenylbutanenitrile
SMILESCc1nccn1CCC(C#N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H19N3/c1-17-22-13-15-23(17)14-12-20(16-21,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,13,15H,12,14H2,1H3
InChIKeyWQJZWQSRNCBNJW-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.09
Rot. Bonds5

About 4-(2-methylimidazol-1-yl)-2,2-diphenylbutanenitrile

4-(2-methylimidazol-1-yl)-2,2-diphenylbutanenitrile (PubChem CID 10000966) has the molecular formula C20H19N3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-(2-methylimidazol-1-yl)-2,2-diphenylbutanenitrile.

Molecular Properties

Compound Name4-(2-methylimidazol-1-yl)-2,2-diphenylbutanenitrile
PubChem CID10000966
Molecular FormulaC20H19N3
Molecular Weight301.39 g/mol
Exact Mass301.16
IUPAC Name4-(2-methylimidazol-1-yl)-2,2-diphenylbutanenitrile
SMILESCc1nccn1CCC(C#N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H19N3/c1-17-22-13-15-23(17)14-12-20(16-21,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,13,15H,12,14H2,1H3
InChIKeyWQJZWQSRNCBNJW-UHFFFAOYSA-N
XLogP4.09
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylimidazol-1-yl)-2,2-diphenylbutanenitrile?
The IUPAC name of 4-(2-methylimidazol-1-yl)-2,2-diphenylbutanenitrile (CID 10000966) is 4-(2-methylimidazol-1-yl)-2,2-diphenylbutanenitrile.
What is the SMILES notation for 4-(2-methylimidazol-1-yl)-2,2-diphenylbutanenitrile?
The canonical SMILES for 4-(2-methylimidazol-1-yl)-2,2-diphenylbutanenitrile is Cc1nccn1CCC(C#N)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(2-methylimidazol-1-yl)-2,2-diphenylbutanenitrile?
The InChIKey is WQJZWQSRNCBNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3/c1-17-22-13-15-23(17)14-12-20(16-21,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,13,15H,12,14H2,1H3.
What are the key properties of 4-(2-methylimidazol-1-yl)-2,2-diphenylbutanenitrile?
4-(2-methylimidazol-1-yl)-2,2-diphenylbutanenitrile has a molecular weight of 301.39 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylimidazol-1-yl)-2,2-diphenylbutanenitrile is sourced from PubChem (CID 10000966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).