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

C12H12N2O — CID 25197527

IUPAC3-(4-methylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile
SMILESCc1ccc(C2=NOC(C#N)CC2)cc1
InChIInChI=1S/C12H12N2O/c1-9-2-4-10(5-3-9)12-7-6-11(8-13)15-14-12/h2-5,11H,6-7H2,1H3
InChIKeyPFNGTWDMYGQJOS-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.40
Rot. Bonds1

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

3-(4-methylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile (PubChem CID 25197527) has the molecular formula C12H12N2O and a molecular weight of 200.24 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile.

Molecular Properties

Compound Name3-(4-methylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile
PubChem CID25197527
Molecular FormulaC12H12N2O
Molecular Weight200.24 g/mol
Exact Mass200.09
IUPAC Name3-(4-methylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile
SMILESCc1ccc(C2=NOC(C#N)CC2)cc1
InChIInChI=1S/C12H12N2O/c1-9-2-4-10(5-3-9)12-7-6-11(8-13)15-14-12/h2-5,11H,6-7H2,1H3
InChIKeyPFNGTWDMYGQJOS-UHFFFAOYSA-N
XLogP2.40
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile?
The IUPAC name of 3-(4-methylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile (CID 25197527) is 3-(4-methylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile.
What is the SMILES notation for 3-(4-methylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile?
The canonical SMILES for 3-(4-methylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile is Cc1ccc(C2=NOC(C#N)CC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile?
The InChIKey is PFNGTWDMYGQJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O/c1-9-2-4-10(5-3-9)12-7-6-11(8-13)15-14-12/h2-5,11H,6-7H2,1H3.
What are the key properties of 3-(4-methylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile?
3-(4-methylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile has a molecular weight of 200.24 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile is sourced from PubChem (CID 25197527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).