3-(3-methylphenyl)-2-oxo-1,3-oxazinane-4-carbonitrile

C12H12N2O2 — CID 117010650

IUPAC3-(3-methylphenyl)-2-oxo-1,3-oxazinane-4-carbonitrile
SMILESCc1cccc(N2C(=O)OCCC2C#N)c1
InChIInChI=1S/C12H12N2O2/c1-9-3-2-4-10(7-9)14-11(8-13)5-6-16-12(14)15/h2-4,7,11H,5-6H2,1H3
InChIKeyHLCJVOMVURDYKJ-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.23
Rot. Bonds1

About 3-(3-methylphenyl)-2-oxo-1,3-oxazinane-4-carbonitrile

3-(3-methylphenyl)-2-oxo-1,3-oxazinane-4-carbonitrile (PubChem CID 117010650) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-(3-methylphenyl)-2-oxo-1,3-oxazinane-4-carbonitrile.

Molecular Properties

Compound Name3-(3-methylphenyl)-2-oxo-1,3-oxazinane-4-carbonitrile
PubChem CID117010650
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-(3-methylphenyl)-2-oxo-1,3-oxazinane-4-carbonitrile
SMILESCc1cccc(N2C(=O)OCCC2C#N)c1
InChIInChI=1S/C12H12N2O2/c1-9-3-2-4-10(7-9)14-11(8-13)5-6-16-12(14)15/h2-4,7,11H,5-6H2,1H3
InChIKeyHLCJVOMVURDYKJ-UHFFFAOYSA-N
XLogP2.23
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-(3-methylphenyl)-2-oxa-7-azabicyclo[3.2.0]heptan-6-one
CID 15761342
2-[3-(3-cyanophenyl)-2-oxo-1,3-oxazinan-4-yl]acetic acid
CID 117011291
5-(aminomethyl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 82506704
2-[1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazol-2-ylidene]-1,3-bis(3-methylphenyl)-3a,4,5,6,7,7a-hexahydrobenzimidazole
CID 118135713
(3aS,6aS)-3-(3-methylphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]oxazol-2-one
CID 99975951
(4R,8R)-4,8-dimethyl-6-(3-methylphenyl)-1,3,6-dioxazocan-2-one
CID 13329277
ethane;methane;1-(3-methylphenyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one
CID 171522896
3-(3-methylphenyl)-2-sulfanyl-1,3-thiazolidin-4-one
CID 13005196
3-(3-methylphenyl)-2-[5-(4-methylphenyl)furan-2-yl]-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 18866140
bis(acetonitrile);azane;1,3-xylene
CID 70638628
(2R)-2-(furan-2-yl)-3-(3-methylphenyl)-6-oxo-4-sulfanyl-1,2-dihydropyrimidine-5-carbonitrile
CID 829978
2,5-dimethyl-1-(3-methylphenyl)pyrrolidine
CID 90931230

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-2-oxo-1,3-oxazinane-4-carbonitrile?
The IUPAC name of 3-(3-methylphenyl)-2-oxo-1,3-oxazinane-4-carbonitrile (CID 117010650) is 3-(3-methylphenyl)-2-oxo-1,3-oxazinane-4-carbonitrile.
What is the SMILES notation for 3-(3-methylphenyl)-2-oxo-1,3-oxazinane-4-carbonitrile?
The canonical SMILES for 3-(3-methylphenyl)-2-oxo-1,3-oxazinane-4-carbonitrile is Cc1cccc(N2C(=O)OCCC2C#N)c1.
What is the InChIKey of 3-(3-methylphenyl)-2-oxo-1,3-oxazinane-4-carbonitrile?
The InChIKey is HLCJVOMVURDYKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-9-3-2-4-10(7-9)14-11(8-13)5-6-16-12(14)15/h2-4,7,11H,5-6H2,1H3.
What are the key properties of 3-(3-methylphenyl)-2-oxo-1,3-oxazinane-4-carbonitrile?
3-(3-methylphenyl)-2-oxo-1,3-oxazinane-4-carbonitrile has a molecular weight of 216.24 g/mol, XLogP of 2.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-2-oxo-1,3-oxazinane-4-carbonitrile is sourced from PubChem (CID 117010650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).