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

C12H13NO2 — CID 117291540

IUPAC3-(2,2-dimethyl-1,3-dioxolan-4-yl)benzonitrile
SMILESCC1(C)OCC(c2cccc(C#N)c2)O1
InChIInChI=1S/C12H13NO2/c1-12(2)14-8-11(15-12)10-5-3-4-9(6-10)7-13/h3-6,11H,8H2,1-2H3
InChIKeyKVDKWGWKCDNONL-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.38
Rot. Bonds1

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

3-(2,2-dimethyl-1,3-dioxolan-4-yl)benzonitrile (PubChem CID 117291540) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,3-dioxolan-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,3-dioxolan-4-yl)benzonitrile
PubChem CID117291540
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name3-(2,2-dimethyl-1,3-dioxolan-4-yl)benzonitrile
SMILESCC1(C)OCC(c2cccc(C#N)c2)O1
InChIInChI=1S/C12H13NO2/c1-12(2)14-8-11(15-12)10-5-3-4-9(6-10)7-13/h3-6,11H,8H2,1-2H3
InChIKeyKVDKWGWKCDNONL-UHFFFAOYSA-N
XLogP2.38
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2S)-oxiran-2-yl]benzonitrile
CID 53471231
(4R)-2,2-dimethyl-4-phenyl-1,3-dioxolane
CID 11344328
3-(6,6-dimethylmorpholin-2-yl)benzonitrile
CID 65102041
1-[[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]methyl]cyclopropan-1-amine
CID 117371294
1-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]ethanamine
CID 117316672
2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]propan-2-amine
CID 117343489
3-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]piperidine
CID 117408145
4-[3-(isocyanatomethyl)phenyl]-2,2-dimethyl-1,3-dioxolane
CID 117338027
4-(4-ethynylphenyl)-2,2-dimethyl-1,3-dioxolane
CID 151208021
1-[2-[3-(2,2-dimethyl-1,3-dioxolan-4-yl)phenyl]ethyl]piperazine
CID 117469431
3-(6-methylmorpholin-2-yl)benzonitrile
CID 63991339
3-[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methoxy-5-oxo-2H-furan-4-yl]benzonitrile
CID 132579709

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)benzonitrile?
The IUPAC name of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)benzonitrile (CID 117291540) is 3-(2,2-dimethyl-1,3-dioxolan-4-yl)benzonitrile.
What is the SMILES notation for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)benzonitrile?
The canonical SMILES for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)benzonitrile is CC1(C)OCC(c2cccc(C#N)c2)O1.
What is the InChIKey of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)benzonitrile?
The InChIKey is KVDKWGWKCDNONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-12(2)14-8-11(15-12)10-5-3-4-9(6-10)7-13/h3-6,11H,8H2,1-2H3.
What are the key properties of 3-(2,2-dimethyl-1,3-dioxolan-4-yl)benzonitrile?
3-(2,2-dimethyl-1,3-dioxolan-4-yl)benzonitrile has a molecular weight of 203.24 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,3-dioxolan-4-yl)benzonitrile is sourced from PubChem (CID 117291540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).