3-(4-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile

C12H12N2O2 — CID 117010463

IUPAC3-(4-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile
SMILESCc1ccc(N2CCC(C#N)OC2=O)cc1
InChIInChI=1S/C12H12N2O2/c1-9-2-4-10(5-3-9)14-7-6-11(8-13)16-12(14)15/h2-5,11H,6-7H2,1H3
InChIKeyJYVPANVMDCIBML-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.23
Rot. Bonds1

About 3-(4-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile

3-(4-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile (PubChem CID 117010463) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile
PubChem CID117010463
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name3-(4-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile
SMILESCc1ccc(N2CCC(C#N)OC2=O)cc1
InChIInChI=1S/C12H12N2O2/c1-9-2-4-10(5-3-9)14-7-6-11(8-13)16-12(14)15/h2-5,11H,6-7H2,1H3
InChIKeyJYVPANVMDCIBML-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

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4-(5-Hexyl-2-oxooxazolidin-3-yl)benzonitrile
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Ethyl 4-[(4-methylphenyl)amino]-1-piperidinecarboxylate
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Ethyl N-phenyl-N-(phenylmethyl)carbamate
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4-(2-Oxo-1,3-oxazolidin-3-yl)benzonitrile
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3-(Dimethylamino)butyl 4-cyanophenyl(methyl)carbamate
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(1-methylpiperidin-4-yl) N-[2-(4-fluorophenyl)ethyl]-N-phenylcarbamate
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methyl 2-cyano-2H-quinoline-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile?
The IUPAC name of 3-(4-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile (CID 117010463) is 3-(4-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile.
What is the SMILES notation for 3-(4-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile?
The canonical SMILES for 3-(4-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile is Cc1ccc(N2CCC(C#N)OC2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile?
The InChIKey is JYVPANVMDCIBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-9-2-4-10(5-3-9)14-7-6-11(8-13)16-12(14)15/h2-5,11H,6-7H2,1H3.
What are the key properties of 3-(4-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile?
3-(4-methylphenyl)-2-oxo-1,3-oxazinane-6-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-(4-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile is sourced from PubChem (CID 117010463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).