2,5-dimethyl-4-phenyl-1,3-dioxolane-4-carbonitrile

C12H13NO2 — CID 10262295

IUPAC2,5-dimethyl-4-phenyl-1,3-dioxolane-4-carbonitrile
SMILESCC1OC(C)C(C#N)(c2ccccc2)O1
InChIInChI=1S/C12H13NO2/c1-9-12(8-13,15-10(2)14-9)11-6-4-3-5-7-11/h3-7,9-10H,1-2H3
InChIKeyBMGSQBDHEKJJNE-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.19
Rot. Bonds1

About 2,5-dimethyl-4-phenyl-1,3-dioxolane-4-carbonitrile

2,5-dimethyl-4-phenyl-1,3-dioxolane-4-carbonitrile (PubChem CID 10262295) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2,5-dimethyl-4-phenyl-1,3-dioxolane-4-carbonitrile.

Molecular Properties

Compound Name2,5-dimethyl-4-phenyl-1,3-dioxolane-4-carbonitrile
PubChem CID10262295
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2,5-dimethyl-4-phenyl-1,3-dioxolane-4-carbonitrile
SMILESCC1OC(C)C(C#N)(c2ccccc2)O1
InChIInChI=1S/C12H13NO2/c1-9-12(8-13,15-10(2)14-9)11-6-4-3-5-7-11/h3-7,9-10H,1-2H3
InChIKeyBMGSQBDHEKJJNE-UHFFFAOYSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(4S,5R)-5-methyl-2,2-diphenyl-1,3-dioxolane-4-carbonitrile
CID 71409766
dimethyl (2R,3R,4S,5S)-2-cyano-2,5-diphenyloxolane-3,4-dicarboxylate
CID 95989688
3-ethyl-3,4-dimethyl-2,2-diphenyloxetane
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2-methyl-1-phenylcyclobutane-1-carbonitrile
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4-methyl-3,3-diphenyloxetan-2-one
CID 87128562
2,3,5,6-tetramethyl-2,3-diphenyl-1,4-dioxane
CID 154019435
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2,2-dimethyl-1-phenylcyclopropane-1-carbonitrile
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3,4-dimethyl-2,2-diphenyloxetane
CID 14290990
1-[(2R,3R)-3-methyl-2-phenyloxiran-2-yl]cycloheptan-1-ol
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(2S,3S)-3-methyl-2-(2,3,4,5,6-pentafluorophenyl)-2-phenyloxirane
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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-phenyl-1,3-dioxolane-4-carbonitrile?
The IUPAC name of 2,5-dimethyl-4-phenyl-1,3-dioxolane-4-carbonitrile (CID 10262295) is 2,5-dimethyl-4-phenyl-1,3-dioxolane-4-carbonitrile.
What is the SMILES notation for 2,5-dimethyl-4-phenyl-1,3-dioxolane-4-carbonitrile?
The canonical SMILES for 2,5-dimethyl-4-phenyl-1,3-dioxolane-4-carbonitrile is CC1OC(C)C(C#N)(c2ccccc2)O1.
What is the InChIKey of 2,5-dimethyl-4-phenyl-1,3-dioxolane-4-carbonitrile?
The InChIKey is BMGSQBDHEKJJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-9-12(8-13,15-10(2)14-9)11-6-4-3-5-7-11/h3-7,9-10H,1-2H3.
What are the key properties of 2,5-dimethyl-4-phenyl-1,3-dioxolane-4-carbonitrile?
2,5-dimethyl-4-phenyl-1,3-dioxolane-4-carbonitrile has a molecular weight of 203.24 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-phenyl-1,3-dioxolane-4-carbonitrile is sourced from PubChem (CID 10262295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).