2-(4-tert-butyl-2-methylphenyl)-2-(1H-imidazol-2-yl)acetonitrile

C16H19N3 — CID 116834609

IUPAC2-(4-tert-butyl-2-methylphenyl)-2-(1H-imidazol-2-yl)acetonitrile
SMILESCc1cc(C(C)(C)C)ccc1C(C#N)c1ncc[nH]1
InChIInChI=1S/C16H19N3/c1-11-9-12(16(2,3)4)5-6-13(11)14(10-17)15-18-7-8-19-15/h5-9,14H,1-4H3,(H,18,19)
InChIKeyIAKGOPCXNLEWFI-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.67
Rot. Bonds2

About 2-(4-tert-butyl-2-methylphenyl)-2-(1H-imidazol-2-yl)acetonitrile

2-(4-tert-butyl-2-methylphenyl)-2-(1H-imidazol-2-yl)acetonitrile (PubChem CID 116834609) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-methylphenyl)-2-(1H-imidazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-tert-butyl-2-methylphenyl)-2-(1H-imidazol-2-yl)acetonitrile
PubChem CID116834609
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name2-(4-tert-butyl-2-methylphenyl)-2-(1H-imidazol-2-yl)acetonitrile
SMILESCc1cc(C(C)(C)C)ccc1C(C#N)c1ncc[nH]1
InChIInChI=1S/C16H19N3/c1-11-9-12(16(2,3)4)5-6-13(11)14(10-17)15-18-7-8-19-15/h5-9,14H,1-4H3,(H,18,19)
InChIKeyIAKGOPCXNLEWFI-UHFFFAOYSA-N
XLogP3.67
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-2-(1H-imidazol-2-yl)acetonitrile?
The IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-2-(1H-imidazol-2-yl)acetonitrile (CID 116834609) is 2-(4-tert-butyl-2-methylphenyl)-2-(1H-imidazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(4-tert-butyl-2-methylphenyl)-2-(1H-imidazol-2-yl)acetonitrile?
The canonical SMILES for 2-(4-tert-butyl-2-methylphenyl)-2-(1H-imidazol-2-yl)acetonitrile is Cc1cc(C(C)(C)C)ccc1C(C#N)c1ncc[nH]1.
What is the InChIKey of 2-(4-tert-butyl-2-methylphenyl)-2-(1H-imidazol-2-yl)acetonitrile?
The InChIKey is IAKGOPCXNLEWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-11-9-12(16(2,3)4)5-6-13(11)14(10-17)15-18-7-8-19-15/h5-9,14H,1-4H3,(H,18,19).
What are the key properties of 2-(4-tert-butyl-2-methylphenyl)-2-(1H-imidazol-2-yl)acetonitrile?
2-(4-tert-butyl-2-methylphenyl)-2-(1H-imidazol-2-yl)acetonitrile has a molecular weight of 253.35 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-methylphenyl)-2-(1H-imidazol-2-yl)acetonitrile is sourced from PubChem (CID 116834609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).