4-[(E)-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)methyl]benzonitrile

C13H11NO3 — CID 177397221

IUPAC4-[(E)-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)methyl]benzonitrile
SMILESCC1(C)OC(=O)O/C1=C/c1ccc(C#N)cc1
InChIInChI=1S/C13H11NO3/c1-13(2)11(16-12(15)17-13)7-9-3-5-10(8-14)6-4-9/h3-7H,1-2H3/b11-7+
InChIKeyRIZKUWFNMAULQE-YRNVUSSQSA-N
MW229.24 g/mol
LogP2.84
Rot. Bonds1

About 4-[(E)-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)methyl]benzonitrile

4-[(E)-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)methyl]benzonitrile (PubChem CID 177397221) has the molecular formula C13H11NO3 and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-[(E)-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)methyl]benzonitrile
PubChem CID177397221
Molecular FormulaC13H11NO3
Molecular Weight229.24 g/mol
Exact Mass229.07
IUPAC Name4-[(E)-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)methyl]benzonitrile
SMILESCC1(C)OC(=O)O/C1=C/c1ccc(C#N)cc1
InChIInChI=1S/C13H11NO3/c1-13(2)11(16-12(15)17-13)7-9-3-5-10(8-14)6-4-9/h3-7H,1-2H3/b11-7+
InChIKeyRIZKUWFNMAULQE-YRNVUSSQSA-N
XLogP2.84
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)methyl]benzonitrile?
The IUPAC name of 4-[(E)-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)methyl]benzonitrile (CID 177397221) is 4-[(E)-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)methyl]benzonitrile.
What is the SMILES notation for 4-[(E)-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)methyl]benzonitrile?
The canonical SMILES for 4-[(E)-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)methyl]benzonitrile is CC1(C)OC(=O)O/C1=C/c1ccc(C#N)cc1.
What is the InChIKey of 4-[(E)-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)methyl]benzonitrile?
The InChIKey is RIZKUWFNMAULQE-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H11NO3/c1-13(2)11(16-12(15)17-13)7-9-3-5-10(8-14)6-4-9/h3-7H,1-2H3/b11-7+.
What are the key properties of 4-[(E)-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)methyl]benzonitrile?
4-[(E)-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)methyl]benzonitrile has a molecular weight of 229.24 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(5,5-dimethyl-2-oxo-1,3-dioxolan-4-ylidene)methyl]benzonitrile is sourced from PubChem (CID 177397221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).