3-(2-cyanophenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid

C13H12N2O4 — CID 114018048

IUPAC3-(2-cyanophenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid
SMILESCN1C(=O)COC(C(=O)O)C1c1ccccc1C#N
InChIInChI=1S/C13H12N2O4/c1-15-10(16)7-19-12(13(17)18)11(15)9-5-3-2-4-8(9)6-14/h2-5,11-12H,7H2,1H3,(H,17,18)
InChIKeyCVISTSHVSMMUEW-UHFFFAOYSA-N
MW260.25 g/mol
LogP0.54
Rot. Bonds2

About 3-(2-cyanophenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid

3-(2-cyanophenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid (PubChem CID 114018048) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 3-(2-cyanophenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-cyanophenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid
PubChem CID114018048
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name3-(2-cyanophenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid
SMILESCN1C(=O)COC(C(=O)O)C1c1ccccc1C#N
InChIInChI=1S/C13H12N2O4/c1-15-10(16)7-19-12(13(17)18)11(15)9-5-3-2-4-8(9)6-14/h2-5,11-12H,7H2,1H3,(H,17,18)
InChIKeyCVISTSHVSMMUEW-UHFFFAOYSA-N
XLogP0.54
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-fluoro-2-methylphenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid
CID 114075912
2-(2-cyanophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 107936802
2-(2-cyanophenyl)-5-oxo-1-propylpyrrolidine-3-carboxylic acid
CID 107936794
(2S,3R)-5-oxo-3-phenyl-4-propan-2-ylmorpholine-2-carboxylic acid
CID 139598441
(2S,3S)-3-(2-fluorophenyl)-4-methyl-5-oxo-N-propan-2-ylmorpholine-2-carboxamide
CID 95739787
(5R,6S)-6-(azepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one
CID 134710331
3-methyl-7-[(2S,3R)-4-methyl-3-(2-methylphenyl)-5-oxomorpholine-2-carbonyl]-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
CID 162636669
4-methyl-3-(3-methylimidazol-4-yl)-5-oxomorpholine-2-carboxylic acid
CID 66117906
3-(2-ethylpyrazol-3-yl)-4-methyl-5-oxomorpholine-2-carboxylic acid
CID 114557644
(5S,6S)-4-methyl-6-(4-methylpiperazine-1-carbonyl)-5-phenylmorpholin-3-one
CID 95738127
acetic acid;(5R,6S)-6-(4-aminopiperidine-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one
CID 154913234
(5R,6S)-6-[4-(hydroxymethyl)-4-methylpiperidine-1-carbonyl]-4-methyl-5-(2-methylphenyl)morpholin-3-one
CID 134698034

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanophenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid?
The IUPAC name of 3-(2-cyanophenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid (CID 114018048) is 3-(2-cyanophenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid.
What is the SMILES notation for 3-(2-cyanophenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid?
The canonical SMILES for 3-(2-cyanophenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid is CN1C(=O)COC(C(=O)O)C1c1ccccc1C#N.
What is the InChIKey of 3-(2-cyanophenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid?
The InChIKey is CVISTSHVSMMUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-15-10(16)7-19-12(13(17)18)11(15)9-5-3-2-4-8(9)6-14/h2-5,11-12H,7H2,1H3,(H,17,18).
What are the key properties of 3-(2-cyanophenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid?
3-(2-cyanophenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanophenyl)-4-methyl-5-oxomorpholine-2-carboxylic acid is sourced from PubChem (CID 114018048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).