4-(1,3-dioxolan-2-yl)benzene-1,3-dicarbonitrile

C11H8N2O2 — CID 10536018

IUPAC4-(1,3-dioxolan-2-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(C2OCCO2)c(C#N)c1
InChIInChI=1S/C11H8N2O2/c12-6-8-1-2-10(9(5-8)7-13)11-14-3-4-15-11/h1-2,5,11H,3-4H2
InChIKeyLFYVTVQGNOOQJP-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.48
Rot. Bonds1

About 4-(1,3-dioxolan-2-yl)benzene-1,3-dicarbonitrile

4-(1,3-dioxolan-2-yl)benzene-1,3-dicarbonitrile (PubChem CID 10536018) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 4-(1,3-dioxolan-2-yl)benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name4-(1,3-dioxolan-2-yl)benzene-1,3-dicarbonitrile
PubChem CID10536018
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name4-(1,3-dioxolan-2-yl)benzene-1,3-dicarbonitrile
SMILESN#Cc1ccc(C2OCCO2)c(C#N)c1
InChIInChI=1S/C11H8N2O2/c12-6-8-1-2-10(9(5-8)7-13)11-14-3-4-15-11/h1-2,5,11H,3-4H2
InChIKeyLFYVTVQGNOOQJP-UHFFFAOYSA-N
XLogP1.48
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-Dioxolan-2-yl)benzonitrile
CID 2778428
4-(Dimethoxymethyl)benzonitrile
CID 13594521
2-[[4-(Diethoxymethyl)phenyl]methylidene]propanedinitrile
CID 2819441
4-(2-Methyl-1,3-dioxolan-2-yl)benzonitrile
CID 599929
4-(2-Oxo-1,3-dioxolan-4-yl)benzonitrile
CID 21602415
1,4-Dihydro-1,4-epoxynaphthalene-6,7-dicarbonitrile
CID 71346963
o-Dimethoxymethylbenzonitrile
CID 11137671
3-(1,3-Dioxolan-2-yl)benzonitrile
CID 11159613
2-Naphthalen-2-yl-1,3-dioxolane
CID 11333127
1,3-Dihydroisobenzofuran-5-carbonitrile
CID 11389458
4-(Diethoxymethyl)benzonitrile
CID 12403452
3-Dihydro-5-isobenzofurancarbonitrile hydrobromide
CID 129844283

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxolan-2-yl)benzene-1,3-dicarbonitrile?
The IUPAC name of 4-(1,3-dioxolan-2-yl)benzene-1,3-dicarbonitrile (CID 10536018) is 4-(1,3-dioxolan-2-yl)benzene-1,3-dicarbonitrile.
What is the SMILES notation for 4-(1,3-dioxolan-2-yl)benzene-1,3-dicarbonitrile?
The canonical SMILES for 4-(1,3-dioxolan-2-yl)benzene-1,3-dicarbonitrile is N#Cc1ccc(C2OCCO2)c(C#N)c1.
What is the InChIKey of 4-(1,3-dioxolan-2-yl)benzene-1,3-dicarbonitrile?
The InChIKey is LFYVTVQGNOOQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c12-6-8-1-2-10(9(5-8)7-13)11-14-3-4-15-11/h1-2,5,11H,3-4H2.
What are the key properties of 4-(1,3-dioxolan-2-yl)benzene-1,3-dicarbonitrile?
4-(1,3-dioxolan-2-yl)benzene-1,3-dicarbonitrile has a molecular weight of 200.20 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxolan-2-yl)benzene-1,3-dicarbonitrile is sourced from PubChem (CID 10536018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).