2-(8-tert-butylnaphthalen-1-yl)acetonitrile

C16H17N — CID 168848356

IUPAC2-(8-tert-butylnaphthalen-1-yl)acetonitrile
SMILESCC(C)(C)c1cccc2cccc(CC#N)c12
InChIInChI=1S/C16H17N/c1-16(2,3)14-9-5-8-12-6-4-7-13(10-11-17)15(12)14/h4-9H,10H2,1-3H3
InChIKeyDSDYJAGFPOXANO-UHFFFAOYSA-N
MW223.32 g/mol
LogP4.20
Rot. Bonds1

About 2-(8-tert-butylnaphthalen-1-yl)acetonitrile

2-(8-tert-butylnaphthalen-1-yl)acetonitrile (PubChem CID 168848356) has the molecular formula C16H17N and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-(8-tert-butylnaphthalen-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(8-tert-butylnaphthalen-1-yl)acetonitrile
PubChem CID168848356
Molecular FormulaC16H17N
Molecular Weight223.32 g/mol
Exact Mass223.14
IUPAC Name2-(8-tert-butylnaphthalen-1-yl)acetonitrile
SMILESCC(C)(C)c1cccc2cccc(CC#N)c12
InChIInChI=1S/C16H17N/c1-16(2,3)14-9-5-8-12-6-4-7-13(10-11-17)15(12)14/h4-9H,10H2,1-3H3
InChIKeyDSDYJAGFPOXANO-UHFFFAOYSA-N
XLogP4.20
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(8-tert-butylnaphthalen-1-yl)acetonitrile?
The IUPAC name of 2-(8-tert-butylnaphthalen-1-yl)acetonitrile (CID 168848356) is 2-(8-tert-butylnaphthalen-1-yl)acetonitrile.
What is the SMILES notation for 2-(8-tert-butylnaphthalen-1-yl)acetonitrile?
The canonical SMILES for 2-(8-tert-butylnaphthalen-1-yl)acetonitrile is CC(C)(C)c1cccc2cccc(CC#N)c12.
What is the InChIKey of 2-(8-tert-butylnaphthalen-1-yl)acetonitrile?
The InChIKey is DSDYJAGFPOXANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N/c1-16(2,3)14-9-5-8-12-6-4-7-13(10-11-17)15(12)14/h4-9H,10H2,1-3H3.
What are the key properties of 2-(8-tert-butylnaphthalen-1-yl)acetonitrile?
2-(8-tert-butylnaphthalen-1-yl)acetonitrile has a molecular weight of 223.32 g/mol, XLogP of 4.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-tert-butylnaphthalen-1-yl)acetonitrile is sourced from PubChem (CID 168848356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).