3-naphthalen-1-ylprop-2-ynenitrile

C13H7N — CID 116791050

IUPAC3-naphthalen-1-ylprop-2-ynenitrile
SMILESN#CC#Cc1cccc2ccccc12
InChIInChI=1S/C13H7N/c14-10-4-8-12-7-3-6-11-5-1-2-9-13(11)12/h1-3,5-7,9H
InChIKeySZMVVCKMZKMQMI-UHFFFAOYSA-N
MW177.21 g/mol
LogP2.71
Rot. Bonds

About 3-naphthalen-1-ylprop-2-ynenitrile

3-naphthalen-1-ylprop-2-ynenitrile (PubChem CID 116791050) has the molecular formula C13H7N and a molecular weight of 177.21 g/mol. Its IUPAC name is 3-naphthalen-1-ylprop-2-ynenitrile.

Molecular Properties

Compound Name3-naphthalen-1-ylprop-2-ynenitrile
PubChem CID116791050
Molecular FormulaC13H7N
Molecular Weight177.21 g/mol
Exact Mass177.06
IUPAC Name3-naphthalen-1-ylprop-2-ynenitrile
SMILESN#CC#Cc1cccc2ccccc12
InChIInChI=1S/C13H7N/c14-10-4-8-12-7-3-6-11-5-1-2-9-13(11)12/h1-3,5-7,9H
InChIKeySZMVVCKMZKMQMI-UHFFFAOYSA-N
XLogP2.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.21
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-naphthalen-1-ylprop-2-ynenitrile?
The IUPAC name of 3-naphthalen-1-ylprop-2-ynenitrile (CID 116791050) is 3-naphthalen-1-ylprop-2-ynenitrile.
What is the SMILES notation for 3-naphthalen-1-ylprop-2-ynenitrile?
The canonical SMILES for 3-naphthalen-1-ylprop-2-ynenitrile is N#CC#Cc1cccc2ccccc12.
What is the InChIKey of 3-naphthalen-1-ylprop-2-ynenitrile?
The InChIKey is SZMVVCKMZKMQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N/c14-10-4-8-12-7-3-6-11-5-1-2-9-13(11)12/h1-3,5-7,9H.
What are the key properties of 3-naphthalen-1-ylprop-2-ynenitrile?
3-naphthalen-1-ylprop-2-ynenitrile has a molecular weight of 177.21 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-naphthalen-1-ylprop-2-ynenitrile is sourced from PubChem (CID 116791050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).