2-naphthalen-2-yl-2-pentoxyacetonitrile

C17H19NO — CID 10400018

IUPAC2-naphthalen-2-yl-2-pentoxyacetonitrile
SMILESCCCCCOC(C#N)c1ccc2ccccc2c1
InChIInChI=1S/C17H19NO/c1-2-3-6-11-19-17(13-18)16-10-9-14-7-4-5-8-15(14)12-16/h4-5,7-10,12,17H,2-3,6,11H2,1H3
InChIKeyAFNOPYUTGOKTHI-UHFFFAOYSA-N
MW253.35 g/mol
LogP4.61
Rot. Bonds6

About 2-naphthalen-2-yl-2-pentoxyacetonitrile

2-naphthalen-2-yl-2-pentoxyacetonitrile (PubChem CID 10400018) has the molecular formula C17H19NO and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-naphthalen-2-yl-2-pentoxyacetonitrile.

Molecular Properties

Compound Name2-naphthalen-2-yl-2-pentoxyacetonitrile
PubChem CID10400018
Molecular FormulaC17H19NO
Molecular Weight253.35 g/mol
Exact Mass253.15
IUPAC Name2-naphthalen-2-yl-2-pentoxyacetonitrile
SMILESCCCCCOC(C#N)c1ccc2ccccc2c1
InChIInChI=1S/C17H19NO/c1-2-3-6-11-19-17(13-18)16-10-9-14-7-4-5-8-15(14)12-16/h4-5,7-10,12,17H,2-3,6,11H2,1H3
InChIKeyAFNOPYUTGOKTHI-UHFFFAOYSA-N
XLogP4.61
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-2-pentoxyacetonitrile?
The IUPAC name of 2-naphthalen-2-yl-2-pentoxyacetonitrile (CID 10400018) is 2-naphthalen-2-yl-2-pentoxyacetonitrile.
What is the SMILES notation for 2-naphthalen-2-yl-2-pentoxyacetonitrile?
The canonical SMILES for 2-naphthalen-2-yl-2-pentoxyacetonitrile is CCCCCOC(C#N)c1ccc2ccccc2c1.
What is the InChIKey of 2-naphthalen-2-yl-2-pentoxyacetonitrile?
The InChIKey is AFNOPYUTGOKTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-2-3-6-11-19-17(13-18)16-10-9-14-7-4-5-8-15(14)12-16/h4-5,7-10,12,17H,2-3,6,11H2,1H3.
What are the key properties of 2-naphthalen-2-yl-2-pentoxyacetonitrile?
2-naphthalen-2-yl-2-pentoxyacetonitrile has a molecular weight of 253.35 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-yl-2-pentoxyacetonitrile is sourced from PubChem (CID 10400018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).