ethane;2-hydroxy-2-(5-pyridin-2-yl-2,3-dihydro-1H-inden-2-yl)acetonitrile

C20H26N2O — CID 144811894

IUPACethane;2-hydroxy-2-(5-pyridin-2-yl-2,3-dihydro-1H-inden-2-yl)acetonitrile
SMILESCC.CC.N#CC(O)C1Cc2ccc(-c3ccccn3)cc2C1
InChIInChI=1S/C16H14N2O.2C2H6/c17-10-16(19)14-7-11-4-5-12(8-13(11)9-14)15-3-1-2-6-18-15;2*1-2/h1-6,8,14,16,19H,7,9H2;2*1-2H3
InChIKeyIRGIYJKGHGNSCJ-UHFFFAOYSA-N
MW310.44 g/mol
LogP4.40
Rot. Bonds2

About ethane;2-hydroxy-2-(5-pyridin-2-yl-2,3-dihydro-1H-inden-2-yl)acetonitrile

ethane;2-hydroxy-2-(5-pyridin-2-yl-2,3-dihydro-1H-inden-2-yl)acetonitrile (PubChem CID 144811894) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is ethane;2-hydroxy-2-(5-pyridin-2-yl-2,3-dihydro-1H-inden-2-yl)acetonitrile.

Molecular Properties

Compound Nameethane;2-hydroxy-2-(5-pyridin-2-yl-2,3-dihydro-1H-inden-2-yl)acetonitrile
PubChem CID144811894
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Nameethane;2-hydroxy-2-(5-pyridin-2-yl-2,3-dihydro-1H-inden-2-yl)acetonitrile
SMILESCC.CC.N#CC(O)C1Cc2ccc(-c3ccccn3)cc2C1
InChIInChI=1S/C16H14N2O.2C2H6/c17-10-16(19)14-7-11-4-5-12(8-13(11)9-14)15-3-1-2-6-18-15;2*1-2/h1-6,8,14,16,19H,7,9H2;2*1-2H3
InChIKeyIRGIYJKGHGNSCJ-UHFFFAOYSA-N
XLogP4.40
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-hydroxy-2-(5-pyridin-2-yl-2,3-dihydro-1H-inden-2-yl)acetonitrile?
The IUPAC name of ethane;2-hydroxy-2-(5-pyridin-2-yl-2,3-dihydro-1H-inden-2-yl)acetonitrile (CID 144811894) is ethane;2-hydroxy-2-(5-pyridin-2-yl-2,3-dihydro-1H-inden-2-yl)acetonitrile.
What is the SMILES notation for ethane;2-hydroxy-2-(5-pyridin-2-yl-2,3-dihydro-1H-inden-2-yl)acetonitrile?
The canonical SMILES for ethane;2-hydroxy-2-(5-pyridin-2-yl-2,3-dihydro-1H-inden-2-yl)acetonitrile is CC.CC.N#CC(O)C1Cc2ccc(-c3ccccn3)cc2C1.
What is the InChIKey of ethane;2-hydroxy-2-(5-pyridin-2-yl-2,3-dihydro-1H-inden-2-yl)acetonitrile?
The InChIKey is IRGIYJKGHGNSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O.2C2H6/c17-10-16(19)14-7-11-4-5-12(8-13(11)9-14)15-3-1-2-6-18-15;2*1-2/h1-6,8,14,16,19H,7,9H2;2*1-2H3.
What are the key properties of ethane;2-hydroxy-2-(5-pyridin-2-yl-2,3-dihydro-1H-inden-2-yl)acetonitrile?
ethane;2-hydroxy-2-(5-pyridin-2-yl-2,3-dihydro-1H-inden-2-yl)acetonitrile has a molecular weight of 310.44 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-hydroxy-2-(5-pyridin-2-yl-2,3-dihydro-1H-inden-2-yl)acetonitrile is sourced from PubChem (CID 144811894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).