4-(2,4-dimethylphenyl)-5-oxomorpholine-3-carbonitrile

C13H14N2O2 — CID 117009469

IUPAC4-(2,4-dimethylphenyl)-5-oxomorpholine-3-carbonitrile
SMILESCc1ccc(N2C(=O)COCC2C#N)c(C)c1
InChIInChI=1S/C13H14N2O2/c1-9-3-4-12(10(2)5-9)15-11(6-14)7-17-8-13(15)16/h3-5,11H,7-8H2,1-2H3
InChIKeyQUFVVQSCEWUNQA-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.56
Rot. Bonds1

About 4-(2,4-dimethylphenyl)-5-oxomorpholine-3-carbonitrile

4-(2,4-dimethylphenyl)-5-oxomorpholine-3-carbonitrile (PubChem CID 117009469) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-5-oxomorpholine-3-carbonitrile.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-5-oxomorpholine-3-carbonitrile
PubChem CID117009469
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name4-(2,4-dimethylphenyl)-5-oxomorpholine-3-carbonitrile
SMILESCc1ccc(N2C(=O)COCC2C#N)c(C)c1
InChIInChI=1S/C13H14N2O2/c1-9-3-4-12(10(2)5-9)15-11(6-14)7-17-8-13(15)16/h3-5,11H,7-8H2,1-2H3
InChIKeyQUFVVQSCEWUNQA-UHFFFAOYSA-N
XLogP1.56
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chloro-2-methylphenyl)-5-oxomorpholine-3-carbonitrile
CID 117009490
4-(4-bromo-3-methylphenyl)-5-oxomorpholine-3-carbonitrile
CID 117009521
4-(1,3-benzodioxol-5-ylmethyl)-5-oxomorpholine-3-carbonitrile
CID 117009454
1,3-bis(2,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 5121465
4-(2-bromo-4-methylphenyl)morpholine-3,5-dione
CID 60975341
4-(3-bromo-4-methylphenyl)-5-(hydroxymethyl)morpholin-3-one
CID 117009573
1-cyclohexyl-3-(2,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 20746519
(2S)-3-(2,4-dimethylphenyl)-1,2-dimethyl-2H-benzimidazole-5-carbonitrile
CID 122433498
4-(5-chloro-2-methylphenyl)-5-(2-hydroxyethyl)morpholin-3-one
CID 117009647
2-(2,4-dimethylphenyl)-5-(oxolan-3-yl)-4H-pyrazol-3-one
CID 154768756
4-chloro-1-(2,4-dimethylphenyl)pyrrolidin-2-one
CID 168688073
4-(2,4-dimethylphenyl)-1-methyl-3H-quinoxalin-2-one
CID 117006699

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-5-oxomorpholine-3-carbonitrile?
The IUPAC name of 4-(2,4-dimethylphenyl)-5-oxomorpholine-3-carbonitrile (CID 117009469) is 4-(2,4-dimethylphenyl)-5-oxomorpholine-3-carbonitrile.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-5-oxomorpholine-3-carbonitrile?
The canonical SMILES for 4-(2,4-dimethylphenyl)-5-oxomorpholine-3-carbonitrile is Cc1ccc(N2C(=O)COCC2C#N)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-5-oxomorpholine-3-carbonitrile?
The InChIKey is QUFVVQSCEWUNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-9-3-4-12(10(2)5-9)15-11(6-14)7-17-8-13(15)16/h3-5,11H,7-8H2,1-2H3.
What are the key properties of 4-(2,4-dimethylphenyl)-5-oxomorpholine-3-carbonitrile?
4-(2,4-dimethylphenyl)-5-oxomorpholine-3-carbonitrile has a molecular weight of 230.27 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-5-oxomorpholine-3-carbonitrile is sourced from PubChem (CID 117009469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).