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

C11H11NO2 — CID 599929

IUPAC4-(2-methyl-1,3-dioxolan-2-yl)benzonitrile
SMILESCC1(c2ccc(C#N)cc2)OCCO1
InChIInChI=1S/C11H11NO2/c1-11(13-6-7-14-11)10-4-2-9(8-12)3-5-10/h2-5H,6-7H2,1H3
InChIKeyVFXLUFBKKPWZEM-UHFFFAOYSA-N
MW189.21 g/mol
LogP1.78
Rot. Bonds1

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

4-(2-methyl-1,3-dioxolan-2-yl)benzonitrile (PubChem CID 599929) has the molecular formula C11H11NO2 and a molecular weight of 189.21 g/mol. Its IUPAC name is 4-(2-methyl-1,3-dioxolan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-methyl-1,3-dioxolan-2-yl)benzonitrile
PubChem CID599929
Molecular FormulaC11H11NO2
Molecular Weight189.21 g/mol
Exact Mass189.08
IUPAC Name4-(2-methyl-1,3-dioxolan-2-yl)benzonitrile
SMILESCC1(c2ccc(C#N)cc2)OCCO1
InChIInChI=1S/C11H11NO2/c1-11(13-6-7-14-11)10-4-2-9(8-12)3-5-10/h2-5H,6-7H2,1H3
InChIKeyVFXLUFBKKPWZEM-UHFFFAOYSA-N
XLogP1.78
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,3-dioxolan-2-yl)benzonitrile?
The IUPAC name of 4-(2-methyl-1,3-dioxolan-2-yl)benzonitrile (CID 599929) is 4-(2-methyl-1,3-dioxolan-2-yl)benzonitrile.
What is the SMILES notation for 4-(2-methyl-1,3-dioxolan-2-yl)benzonitrile?
The canonical SMILES for 4-(2-methyl-1,3-dioxolan-2-yl)benzonitrile is CC1(c2ccc(C#N)cc2)OCCO1.
What is the InChIKey of 4-(2-methyl-1,3-dioxolan-2-yl)benzonitrile?
The InChIKey is VFXLUFBKKPWZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2/c1-11(13-6-7-14-11)10-4-2-9(8-12)3-5-10/h2-5H,6-7H2,1H3.
What are the key properties of 4-(2-methyl-1,3-dioxolan-2-yl)benzonitrile?
4-(2-methyl-1,3-dioxolan-2-yl)benzonitrile has a molecular weight of 189.21 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,3-dioxolan-2-yl)benzonitrile is sourced from PubChem (CID 599929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).