3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile

C13H14N2O — CID 25197529

IUPAC3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile
SMILESCc1ccc(C2=NOC(C#N)CC2)cc1C
InChIInChI=1S/C13H14N2O/c1-9-3-4-11(7-10(9)2)13-6-5-12(8-14)16-15-13/h3-4,7,12H,5-6H2,1-2H3
InChIKeyAZIURFRVJKPFAP-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.71
Rot. Bonds1

About 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile

3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile (PubChem CID 25197529) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile
PubChem CID25197529
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile
SMILESCc1ccc(C2=NOC(C#N)CC2)cc1C
InChIInChI=1S/C13H14N2O/c1-9-3-4-11(7-10(9)2)13-6-5-12(8-14)16-15-13/h3-4,7,12H,5-6H2,1-2H3
InChIKeyAZIURFRVJKPFAP-UHFFFAOYSA-N
XLogP2.71
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-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 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile?
The IUPAC name of 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile (CID 25197529) is 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile?
The canonical SMILES for 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile is Cc1ccc(C2=NOC(C#N)CC2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile?
The InChIKey is AZIURFRVJKPFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c1-9-3-4-11(7-10(9)2)13-6-5-12(8-14)16-15-13/h3-4,7,12H,5-6H2,1-2H3.
What are the key properties of 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile?
3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile has a molecular weight of 214.27 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile is sourced from PubChem (CID 25197529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).