3-naphthalen-2-ylpropanenitrile

C13H11N — CID 13308301

IUPAC3-naphthalen-2-ylpropanenitrile
SMILESN#CCCc1ccc2ccccc2c1
InChIInChI=1S/C13H11N/c14-9-3-4-11-7-8-12-5-1-2-6-13(12)10-11/h1-2,5-8,10H,3-4H2
InChIKeyTYIPLDPCJFHXIG-UHFFFAOYSA-N
MW181.24 g/mol
LogP3.30
Rot. Bonds2

About 3-naphthalen-2-ylpropanenitrile

3-naphthalen-2-ylpropanenitrile (PubChem CID 13308301) has the molecular formula C13H11N and a molecular weight of 181.24 g/mol. Its IUPAC name is 3-naphthalen-2-ylpropanenitrile.

Molecular Properties

Compound Name3-naphthalen-2-ylpropanenitrile
PubChem CID13308301
Molecular FormulaC13H11N
Molecular Weight181.24 g/mol
Exact Mass181.09
IUPAC Name3-naphthalen-2-ylpropanenitrile
SMILESN#CCCc1ccc2ccccc2c1
InChIInChI=1S/C13H11N/c14-9-3-4-11-7-8-12-5-1-2-6-13(12)10-11/h1-2,5-8,10H,3-4H2
InChIKeyTYIPLDPCJFHXIG-UHFFFAOYSA-N
XLogP3.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-2-ylpropanenitrile?
The IUPAC name of 3-naphthalen-2-ylpropanenitrile (CID 13308301) is 3-naphthalen-2-ylpropanenitrile.
What is the SMILES notation for 3-naphthalen-2-ylpropanenitrile?
The canonical SMILES for 3-naphthalen-2-ylpropanenitrile is N#CCCc1ccc2ccccc2c1.
What is the InChIKey of 3-naphthalen-2-ylpropanenitrile?
The InChIKey is TYIPLDPCJFHXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N/c14-9-3-4-11-7-8-12-5-1-2-6-13(12)10-11/h1-2,5-8,10H,3-4H2.
What are the key properties of 3-naphthalen-2-ylpropanenitrile?
3-naphthalen-2-ylpropanenitrile has a molecular weight of 181.24 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-2-ylpropanenitrile is sourced from PubChem (CID 13308301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).