2,2-bis(6-hydroxy-3H-inden-1-yl)acetonitrile;propanenitrile

C23H20N2O2 — CID 67584119

IUPAC2,2-bis(6-hydroxy-3H-inden-1-yl)acetonitrile;propanenitrile
SMILESCCC#N.N#CC(C1=CCc2ccc(O)cc21)C1=CCc2ccc(O)cc21
InChIInChI=1S/C20H15NO2.C3H5N/c21-11-20(16-7-3-12-1-5-14(22)9-18(12)16)17-8-4-13-2-6-15(23)10-19(13)17;1-2-3-4/h1-2,5-10,20,22-23H,3-4H2;2H2,1H3
InChIKeyDJRFQQACJSSTKT-UHFFFAOYSA-N
MW356.43 g/mol
LogP4.74
Rot. Bonds2

About 2,2-bis(6-hydroxy-3H-inden-1-yl)acetonitrile;propanenitrile

2,2-bis(6-hydroxy-3H-inden-1-yl)acetonitrile;propanenitrile (PubChem CID 67584119) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 2,2-bis(6-hydroxy-3H-inden-1-yl)acetonitrile;propanenitrile.

Molecular Properties

Compound Name2,2-bis(6-hydroxy-3H-inden-1-yl)acetonitrile;propanenitrile
PubChem CID67584119
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC Name2,2-bis(6-hydroxy-3H-inden-1-yl)acetonitrile;propanenitrile
SMILESCCC#N.N#CC(C1=CCc2ccc(O)cc21)C1=CCc2ccc(O)cc21
InChIInChI=1S/C20H15NO2.C3H5N/c21-11-20(16-7-3-12-1-5-14(22)9-18(12)16)17-8-4-13-2-6-15(23)10-19(13)17;1-2-3-4/h1-2,5-10,20,22-23H,3-4H2;2H2,1H3
InChIKeyDJRFQQACJSSTKT-UHFFFAOYSA-N
XLogP4.74
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(6-hydroxy-3H-inden-1-yl)acetonitrile;propanenitrile?
The IUPAC name of 2,2-bis(6-hydroxy-3H-inden-1-yl)acetonitrile;propanenitrile (CID 67584119) is 2,2-bis(6-hydroxy-3H-inden-1-yl)acetonitrile;propanenitrile.
What is the SMILES notation for 2,2-bis(6-hydroxy-3H-inden-1-yl)acetonitrile;propanenitrile?
The canonical SMILES for 2,2-bis(6-hydroxy-3H-inden-1-yl)acetonitrile;propanenitrile is CCC#N.N#CC(C1=CCc2ccc(O)cc21)C1=CCc2ccc(O)cc21.
What is the InChIKey of 2,2-bis(6-hydroxy-3H-inden-1-yl)acetonitrile;propanenitrile?
The InChIKey is DJRFQQACJSSTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO2.C3H5N/c21-11-20(16-7-3-12-1-5-14(22)9-18(12)16)17-8-4-13-2-6-15(23)10-19(13)17;1-2-3-4/h1-2,5-10,20,22-23H,3-4H2;2H2,1H3.
What are the key properties of 2,2-bis(6-hydroxy-3H-inden-1-yl)acetonitrile;propanenitrile?
2,2-bis(6-hydroxy-3H-inden-1-yl)acetonitrile;propanenitrile has a molecular weight of 356.43 g/mol, XLogP of 4.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(6-hydroxy-3H-inden-1-yl)acetonitrile;propanenitrile is sourced from PubChem (CID 67584119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).