4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-ynenitrile

C13H11NO2 — CID 170475516

IUPAC4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-ynenitrile
SMILESN#CCC#Cc1ccccc1C1OCCO1
InChIInChI=1S/C13H11NO2/c14-8-4-3-6-11-5-1-2-7-12(11)13-15-9-10-16-13/h1-2,5,7,13H,4,9-10H2
InChIKeyGVNRQWIHZXQXIM-UHFFFAOYSA-N
MW213.24 g/mol
LogP2.00
Rot. Bonds1

About 4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-ynenitrile

4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-ynenitrile (PubChem CID 170475516) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-ynenitrile.

Molecular Properties

Compound Name4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-ynenitrile
PubChem CID170475516
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-ynenitrile
SMILESN#CCC#Cc1ccccc1C1OCCO1
InChIInChI=1S/C13H11NO2/c14-8-4-3-6-11-5-1-2-7-12(11)13-15-9-10-16-13/h1-2,5,7,13H,4,9-10H2
InChIKeyGVNRQWIHZXQXIM-UHFFFAOYSA-N
XLogP2.00
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-ynenitrile?
The IUPAC name of 4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-ynenitrile (CID 170475516) is 4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-ynenitrile.
What is the SMILES notation for 4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-ynenitrile?
The canonical SMILES for 4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-ynenitrile is N#CCC#Cc1ccccc1C1OCCO1.
What is the InChIKey of 4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-ynenitrile?
The InChIKey is GVNRQWIHZXQXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c14-8-4-3-6-11-5-1-2-7-12(11)13-15-9-10-16-13/h1-2,5,7,13H,4,9-10H2.
What are the key properties of 4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-ynenitrile?
4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-ynenitrile has a molecular weight of 213.24 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dioxolan-2-yl)phenyl]but-3-ynenitrile is sourced from PubChem (CID 170475516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).