4-(4-phenyl-4H-1,3-dioxin-2-yl)benzonitrile

C17H13NO2 — CID 140969614

IUPAC4-(4-phenyl-4H-1,3-dioxin-2-yl)benzonitrile
SMILESN#Cc1ccc(C2OC=CC(c3ccccc3)O2)cc1
InChIInChI=1S/C17H13NO2/c18-12-13-6-8-15(9-7-13)17-19-11-10-16(20-17)14-4-2-1-3-5-14/h1-11,16-17H
InChIKeyRDOHMUXFZXHOBJ-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.86
Rot. Bonds2

About 4-(4-phenyl-4H-1,3-dioxin-2-yl)benzonitrile

4-(4-phenyl-4H-1,3-dioxin-2-yl)benzonitrile (PubChem CID 140969614) has the molecular formula C17H13NO2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-(4-phenyl-4H-1,3-dioxin-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(4-phenyl-4H-1,3-dioxin-2-yl)benzonitrile
PubChem CID140969614
Molecular FormulaC17H13NO2
Molecular Weight263.30 g/mol
Exact Mass263.09
IUPAC Name4-(4-phenyl-4H-1,3-dioxin-2-yl)benzonitrile
SMILESN#Cc1ccc(C2OC=CC(c3ccccc3)O2)cc1
InChIInChI=1S/C17H13NO2/c18-12-13-6-8-15(9-7-13)17-19-11-10-16(20-17)14-4-2-1-3-5-14/h1-11,16-17H
InChIKeyRDOHMUXFZXHOBJ-UHFFFAOYSA-N
XLogP3.86
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-phenyl-4H-1,3-dioxin-2-yl)benzonitrile?
The IUPAC name of 4-(4-phenyl-4H-1,3-dioxin-2-yl)benzonitrile (CID 140969614) is 4-(4-phenyl-4H-1,3-dioxin-2-yl)benzonitrile.
What is the SMILES notation for 4-(4-phenyl-4H-1,3-dioxin-2-yl)benzonitrile?
The canonical SMILES for 4-(4-phenyl-4H-1,3-dioxin-2-yl)benzonitrile is N#Cc1ccc(C2OC=CC(c3ccccc3)O2)cc1.
What is the InChIKey of 4-(4-phenyl-4H-1,3-dioxin-2-yl)benzonitrile?
The InChIKey is RDOHMUXFZXHOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO2/c18-12-13-6-8-15(9-7-13)17-19-11-10-16(20-17)14-4-2-1-3-5-14/h1-11,16-17H.
What are the key properties of 4-(4-phenyl-4H-1,3-dioxin-2-yl)benzonitrile?
4-(4-phenyl-4H-1,3-dioxin-2-yl)benzonitrile has a molecular weight of 263.30 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenyl-4H-1,3-dioxin-2-yl)benzonitrile is sourced from PubChem (CID 140969614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).