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

C12H12N2O2 — CID 25197662

IUPAC3-(4-methoxyphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile
SMILESCOc1ccc(C2=NOC(C#N)CC2)cc1
InChIInChI=1S/C12H12N2O2/c1-15-10-4-2-9(3-5-10)12-7-6-11(8-13)16-14-12/h2-5,11H,6-7H2,1H3
InChIKeyLTJGAHKPVKSXHV-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.10
Rot. Bonds2

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

3-(4-methoxyphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile (PubChem CID 25197662) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile
PubChem CID25197662
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-(4-methoxyphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile
SMILESCOc1ccc(C2=NOC(C#N)CC2)cc1
InChIInChI=1S/C12H12N2O2/c1-15-10-4-2-9(3-5-10)12-7-6-11(8-13)16-14-12/h2-5,11H,6-7H2,1H3
InChIKeyLTJGAHKPVKSXHV-UHFFFAOYSA-N
XLogP2.10
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile?
The IUPAC name of 3-(4-methoxyphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile (CID 25197662) is 3-(4-methoxyphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile?
The canonical SMILES for 3-(4-methoxyphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile is COc1ccc(C2=NOC(C#N)CC2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile?
The InChIKey is LTJGAHKPVKSXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-15-10-4-2-9(3-5-10)12-7-6-11(8-13)16-14-12/h2-5,11H,6-7H2,1H3.
What are the key properties of 3-(4-methoxyphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile?
3-(4-methoxyphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile has a molecular weight of 216.24 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-5,6-dihydro-4H-oxazine-6-carbonitrile is sourced from PubChem (CID 25197662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).