3-oxo-3-phenyl-2-(3,3,5-trimethyl-2H-inden-1-ylidene)propanenitrile

C21H19NO — CID 69428603

IUPAC3-oxo-3-phenyl-2-(3,3,5-trimethyl-2H-inden-1-ylidene)propanenitrile
SMILESCc1ccc2c(c1)C(C)(C)CC2=C(C#N)C(=O)c1ccccc1
InChIInChI=1S/C21H19NO/c1-14-9-10-16-17(12-21(2,3)19(16)11-14)18(13-22)20(23)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3
InChIKeyPZSUXMIEMWRZBK-UHFFFAOYSA-N
MW301.39 g/mol
LogP4.84
Rot. Bonds2

About 3-oxo-3-phenyl-2-(3,3,5-trimethyl-2H-inden-1-ylidene)propanenitrile

3-oxo-3-phenyl-2-(3,3,5-trimethyl-2H-inden-1-ylidene)propanenitrile (PubChem CID 69428603) has the molecular formula C21H19NO and a molecular weight of 301.39 g/mol. Its IUPAC name is 3-oxo-3-phenyl-2-(3,3,5-trimethyl-2H-inden-1-ylidene)propanenitrile.

Molecular Properties

Compound Name3-oxo-3-phenyl-2-(3,3,5-trimethyl-2H-inden-1-ylidene)propanenitrile
PubChem CID69428603
Molecular FormulaC21H19NO
Molecular Weight301.39 g/mol
Exact Mass301.15
IUPAC Name3-oxo-3-phenyl-2-(3,3,5-trimethyl-2H-inden-1-ylidene)propanenitrile
SMILESCc1ccc2c(c1)C(C)(C)CC2=C(C#N)C(=O)c1ccccc1
InChIInChI=1S/C21H19NO/c1-14-9-10-16-17(12-21(2,3)19(16)11-14)18(13-22)20(23)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3
InChIKeyPZSUXMIEMWRZBK-UHFFFAOYSA-N
XLogP4.84
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-phenyl-2-(3,3,5-trimethyl-2H-inden-1-ylidene)propanenitrile?
The IUPAC name of 3-oxo-3-phenyl-2-(3,3,5-trimethyl-2H-inden-1-ylidene)propanenitrile (CID 69428603) is 3-oxo-3-phenyl-2-(3,3,5-trimethyl-2H-inden-1-ylidene)propanenitrile.
What is the SMILES notation for 3-oxo-3-phenyl-2-(3,3,5-trimethyl-2H-inden-1-ylidene)propanenitrile?
The canonical SMILES for 3-oxo-3-phenyl-2-(3,3,5-trimethyl-2H-inden-1-ylidene)propanenitrile is Cc1ccc2c(c1)C(C)(C)CC2=C(C#N)C(=O)c1ccccc1.
What is the InChIKey of 3-oxo-3-phenyl-2-(3,3,5-trimethyl-2H-inden-1-ylidene)propanenitrile?
The InChIKey is PZSUXMIEMWRZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO/c1-14-9-10-16-17(12-21(2,3)19(16)11-14)18(13-22)20(23)15-7-5-4-6-8-15/h4-11H,12H2,1-3H3.
What are the key properties of 3-oxo-3-phenyl-2-(3,3,5-trimethyl-2H-inden-1-ylidene)propanenitrile?
3-oxo-3-phenyl-2-(3,3,5-trimethyl-2H-inden-1-ylidene)propanenitrile has a molecular weight of 301.39 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-phenyl-2-(3,3,5-trimethyl-2H-inden-1-ylidene)propanenitrile is sourced from PubChem (CID 69428603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).