3-methyl-4-(oxan-3-yl)benzonitrile

C13H15NO — CID 146347035

IUPAC3-methyl-4-(oxan-3-yl)benzonitrile
SMILESCc1cc(C#N)ccc1C1CCCOC1
InChIInChI=1S/C13H15NO/c1-10-7-11(8-14)4-5-13(10)12-3-2-6-15-9-12/h4-5,7,12H,2-3,6,9H2,1H3
InChIKeyYMAXNZZUKRIUAF-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.76
Rot. Bonds1

About 3-methyl-4-(oxan-3-yl)benzonitrile

3-methyl-4-(oxan-3-yl)benzonitrile (PubChem CID 146347035) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-methyl-4-(oxan-3-yl)benzonitrile.

Molecular Properties

Compound Name3-methyl-4-(oxan-3-yl)benzonitrile
PubChem CID146347035
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name3-methyl-4-(oxan-3-yl)benzonitrile
SMILESCc1cc(C#N)ccc1C1CCCOC1
InChIInChI=1S/C13H15NO/c1-10-7-11(8-14)4-5-13(10)12-3-2-6-15-9-12/h4-5,7,12H,2-3,6,9H2,1H3
InChIKeyYMAXNZZUKRIUAF-UHFFFAOYSA-N
XLogP2.76
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(oxan-3-yl)benzonitrile
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3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(oxan-3-yl)benzonitrile?
The IUPAC name of 3-methyl-4-(oxan-3-yl)benzonitrile (CID 146347035) is 3-methyl-4-(oxan-3-yl)benzonitrile.
What is the SMILES notation for 3-methyl-4-(oxan-3-yl)benzonitrile?
The canonical SMILES for 3-methyl-4-(oxan-3-yl)benzonitrile is Cc1cc(C#N)ccc1C1CCCOC1.
What is the InChIKey of 3-methyl-4-(oxan-3-yl)benzonitrile?
The InChIKey is YMAXNZZUKRIUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-10-7-11(8-14)4-5-13(10)12-3-2-6-15-9-12/h4-5,7,12H,2-3,6,9H2,1H3.
What are the key properties of 3-methyl-4-(oxan-3-yl)benzonitrile?
3-methyl-4-(oxan-3-yl)benzonitrile has a molecular weight of 201.27 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(oxan-3-yl)benzonitrile is sourced from PubChem (CID 146347035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).