(3R)-3-(4-methylphenyl)oxane-3-carbonitrile

C13H15NO — CID 125449794

IUPAC(3R)-3-(4-methylphenyl)oxane-3-carbonitrile
SMILESCc1ccc([C@@]2(C#N)CCCOC2)cc1
InChIInChI=1S/C13H15NO/c1-11-3-5-12(6-4-11)13(9-14)7-2-8-15-10-13/h3-6H,2,7-8,10H2,1H3/t13-/m1/s1
InChIKeyLKBKVJMZKGFLJP-CYBMUJFWSA-N
MW201.27 g/mol
LogP2.57
Rot. Bonds1

About (3R)-3-(4-methylphenyl)oxane-3-carbonitrile

(3R)-3-(4-methylphenyl)oxane-3-carbonitrile (PubChem CID 125449794) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is (3R)-3-(4-methylphenyl)oxane-3-carbonitrile.

Molecular Properties

Compound Name(3R)-3-(4-methylphenyl)oxane-3-carbonitrile
PubChem CID125449794
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name(3R)-3-(4-methylphenyl)oxane-3-carbonitrile
SMILESCc1ccc([C@@]2(C#N)CCCOC2)cc1
InChIInChI=1S/C13H15NO/c1-11-3-5-12(6-4-11)13(9-14)7-2-8-15-10-13/h3-6H,2,7-8,10H2,1H3/t13-/m1/s1
InChIKeyLKBKVJMZKGFLJP-CYBMUJFWSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R)-3-(4-methylphenyl)oxane-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-methylphenyl)oxane-3-carbonitrile?
The IUPAC name of (3R)-3-(4-methylphenyl)oxane-3-carbonitrile (CID 125449794) is (3R)-3-(4-methylphenyl)oxane-3-carbonitrile.
What is the SMILES notation for (3R)-3-(4-methylphenyl)oxane-3-carbonitrile?
The canonical SMILES for (3R)-3-(4-methylphenyl)oxane-3-carbonitrile is Cc1ccc([C@@]2(C#N)CCCOC2)cc1.
What is the InChIKey of (3R)-3-(4-methylphenyl)oxane-3-carbonitrile?
The InChIKey is LKBKVJMZKGFLJP-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H15NO/c1-11-3-5-12(6-4-11)13(9-14)7-2-8-15-10-13/h3-6H,2,7-8,10H2,1H3/t13-/m1/s1.
What are the key properties of (3R)-3-(4-methylphenyl)oxane-3-carbonitrile?
(3R)-3-(4-methylphenyl)oxane-3-carbonitrile has a molecular weight of 201.27 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-methylphenyl)oxane-3-carbonitrile is sourced from PubChem (CID 125449794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).