4-(1,3-dioxolan-2-yl)benzonitrile

C10H9NO2 — CID 2778428

IUPAC4-(1,3-dioxolan-2-yl)benzonitrile
SMILESN#Cc1ccc(C2OCCO2)cc1
InChIInChI=1S/C10H9NO2/c11-7-8-1-3-9(4-2-8)10-12-5-6-13-10/h1-4,10H,5-6H2
InChIKeyAQXQCWAXQJVTKU-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.60
Rot. Bonds1

About 4-(1,3-dioxolan-2-yl)benzonitrile

4-(1,3-dioxolan-2-yl)benzonitrile (PubChem CID 2778428) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 4-(1,3-dioxolan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(1,3-dioxolan-2-yl)benzonitrile
PubChem CID2778428
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name4-(1,3-dioxolan-2-yl)benzonitrile
SMILESN#Cc1ccc(C2OCCO2)cc1
InChIInChI=1S/C10H9NO2/c11-7-8-1-3-9(4-2-8)10-12-5-6-13-10/h1-4,10H,5-6H2
InChIKeyAQXQCWAXQJVTKU-UHFFFAOYSA-N
XLogP1.60
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxolan-2-yl)benzonitrile?
The IUPAC name of 4-(1,3-dioxolan-2-yl)benzonitrile (CID 2778428) is 4-(1,3-dioxolan-2-yl)benzonitrile.
What is the SMILES notation for 4-(1,3-dioxolan-2-yl)benzonitrile?
The canonical SMILES for 4-(1,3-dioxolan-2-yl)benzonitrile is N#Cc1ccc(C2OCCO2)cc1.
What is the InChIKey of 4-(1,3-dioxolan-2-yl)benzonitrile?
The InChIKey is AQXQCWAXQJVTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c11-7-8-1-3-9(4-2-8)10-12-5-6-13-10/h1-4,10H,5-6H2.
What are the key properties of 4-(1,3-dioxolan-2-yl)benzonitrile?
4-(1,3-dioxolan-2-yl)benzonitrile has a molecular weight of 175.19 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxolan-2-yl)benzonitrile is sourced from PubChem (CID 2778428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).