2-(2-cyano-3-morpholin-4-ylanilino)-2-oxoacetic acid

C13H13N3O4 — CID 12715813

IUPAC2-(2-cyano-3-morpholin-4-ylanilino)-2-oxoacetic acid
SMILESN#Cc1c(NC(=O)C(=O)O)cccc1N1CCOCC1
InChIInChI=1S/C13H13N3O4/c14-8-9-10(15-12(17)13(18)19)2-1-3-11(9)16-4-6-20-7-5-16/h1-3H,4-7H2,(H,15,17)(H,18,19)
InChIKeyAPLNRJVJEACOHV-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.42
Rot. Bonds2

About 2-(2-cyano-3-morpholin-4-ylanilino)-2-oxoacetic acid

2-(2-cyano-3-morpholin-4-ylanilino)-2-oxoacetic acid (PubChem CID 12715813) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-(2-cyano-3-morpholin-4-ylanilino)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2-cyano-3-morpholin-4-ylanilino)-2-oxoacetic acid
PubChem CID12715813
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-(2-cyano-3-morpholin-4-ylanilino)-2-oxoacetic acid
SMILESN#Cc1c(NC(=O)C(=O)O)cccc1N1CCOCC1
InChIInChI=1S/C13H13N3O4/c14-8-9-10(15-12(17)13(18)19)2-1-3-11(9)16-4-6-20-7-5-16/h1-3H,4-7H2,(H,15,17)(H,18,19)
InChIKeyAPLNRJVJEACOHV-UHFFFAOYSA-N
XLogP0.42
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-N-(2-hydroxyphenyl)-3-(2-morpholin-4-ylanilino)prop-2-enamide
CID 108855310
N-(3-cyanophenyl)-N'-(2-morpholin-4-ylphenyl)propanediamide
CID 108956537
N'-methyl-N-(2-morpholin-4-ylphenyl)-N'-phenyloxamide
CID 108520938
4-[2-cyano-3-[(2-methylbenzoyl)amino]phenyl]piperazine-1-carboxylic acid
CID 18444499
N-[2-cyano-3-(4-methylpiperazin-1-yl)phenyl]-4-fluorobenzamide
CID 143078875
(Z)-N-(3-chloro-2-methylphenyl)-2-cyano-3-(2-morpholin-4-ylanilino)prop-2-enamide
CID 108823717
2-(4-cyanophenoxy)-N-(2-morpholin-4-ylphenyl)acetamide
CID 16552240
2-morpholin-4-ylbenzonitrile
CID 2737012
(Z)-4-(2-morpholin-4-ylanilino)-4-oxo-3-phenylbut-2-enoate
CID 1236346
2-(4-methylpiperazin-1-yl)-N-(2-morpholin-4-ylphenyl)-2-oxoacetamide
CID 108517102
N',N'-diethyl-N-(2-morpholin-4-ylphenyl)oxamide
CID 108526068
N-(4-cyanophenyl)-2,2-dimethyl-N'-(2-morpholin-4-ylphenyl)propanediamide
CID 108969937

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-3-morpholin-4-ylanilino)-2-oxoacetic acid?
The IUPAC name of 2-(2-cyano-3-morpholin-4-ylanilino)-2-oxoacetic acid (CID 12715813) is 2-(2-cyano-3-morpholin-4-ylanilino)-2-oxoacetic acid.
What is the SMILES notation for 2-(2-cyano-3-morpholin-4-ylanilino)-2-oxoacetic acid?
The canonical SMILES for 2-(2-cyano-3-morpholin-4-ylanilino)-2-oxoacetic acid is N#Cc1c(NC(=O)C(=O)O)cccc1N1CCOCC1.
What is the InChIKey of 2-(2-cyano-3-morpholin-4-ylanilino)-2-oxoacetic acid?
The InChIKey is APLNRJVJEACOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c14-8-9-10(15-12(17)13(18)19)2-1-3-11(9)16-4-6-20-7-5-16/h1-3H,4-7H2,(H,15,17)(H,18,19).
What are the key properties of 2-(2-cyano-3-morpholin-4-ylanilino)-2-oxoacetic acid?
2-(2-cyano-3-morpholin-4-ylanilino)-2-oxoacetic acid has a molecular weight of 275.26 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-3-morpholin-4-ylanilino)-2-oxoacetic acid is sourced from PubChem (CID 12715813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).