4-[2-(imidazole-1-carbonyl)-3,3-dimethylbut-1-enyl]benzonitrile

C17H17N3O — CID 54286831

IUPAC4-[2-(imidazole-1-carbonyl)-3,3-dimethylbut-1-enyl]benzonitrile
SMILESCC(C)(C)C(=Cc1ccc(C#N)cc1)C(=O)n1ccnc1
InChIInChI=1S/C17H17N3O/c1-17(2,3)15(16(21)20-9-8-19-12-20)10-13-4-6-14(11-18)7-5-13/h4-10,12H,1-3H3
InChIKeyRURYTCDECFEYEX-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.52
Rot. Bonds2

About 4-[2-(imidazole-1-carbonyl)-3,3-dimethylbut-1-enyl]benzonitrile

4-[2-(imidazole-1-carbonyl)-3,3-dimethylbut-1-enyl]benzonitrile (PubChem CID 54286831) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[2-(imidazole-1-carbonyl)-3,3-dimethylbut-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(imidazole-1-carbonyl)-3,3-dimethylbut-1-enyl]benzonitrile
PubChem CID54286831
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name4-[2-(imidazole-1-carbonyl)-3,3-dimethylbut-1-enyl]benzonitrile
SMILESCC(C)(C)C(=Cc1ccc(C#N)cc1)C(=O)n1ccnc1
InChIInChI=1S/C17H17N3O/c1-17(2,3)15(16(21)20-9-8-19-12-20)10-13-4-6-14(11-18)7-5-13/h4-10,12H,1-3H3
InChIKeyRURYTCDECFEYEX-UHFFFAOYSA-N
XLogP3.52
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(imidazole-1-carbonyl)-3,3-dimethylbut-1-enyl]benzonitrile?
The IUPAC name of 4-[2-(imidazole-1-carbonyl)-3,3-dimethylbut-1-enyl]benzonitrile (CID 54286831) is 4-[2-(imidazole-1-carbonyl)-3,3-dimethylbut-1-enyl]benzonitrile.
What is the SMILES notation for 4-[2-(imidazole-1-carbonyl)-3,3-dimethylbut-1-enyl]benzonitrile?
The canonical SMILES for 4-[2-(imidazole-1-carbonyl)-3,3-dimethylbut-1-enyl]benzonitrile is CC(C)(C)C(=Cc1ccc(C#N)cc1)C(=O)n1ccnc1.
What is the InChIKey of 4-[2-(imidazole-1-carbonyl)-3,3-dimethylbut-1-enyl]benzonitrile?
The InChIKey is RURYTCDECFEYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-17(2,3)15(16(21)20-9-8-19-12-20)10-13-4-6-14(11-18)7-5-13/h4-10,12H,1-3H3.
What are the key properties of 4-[2-(imidazole-1-carbonyl)-3,3-dimethylbut-1-enyl]benzonitrile?
4-[2-(imidazole-1-carbonyl)-3,3-dimethylbut-1-enyl]benzonitrile has a molecular weight of 279.34 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(imidazole-1-carbonyl)-3,3-dimethylbut-1-enyl]benzonitrile is sourced from PubChem (CID 54286831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).