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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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).