N-(cyanomethyl)-N'-ethyl-N'-(5-hydroxy-2-methylphenyl)oxamide

C13H15N3O3 — CID 107735052

IUPACN-(cyanomethyl)-N'-ethyl-N'-(5-hydroxy-2-methylphenyl)oxamide
SMILESCCN(C(=O)C(=O)NCC#N)c1cc(O)ccc1C
InChIInChI=1S/C13H15N3O3/c1-3-16(13(19)12(18)15-7-6-14)11-8-10(17)5-4-9(11)2/h4-5,8,17H,3,7H2,1-2H3,(H,15,18)
InChIKeyXDTGDWGYLSHARO-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.69
Rot. Bonds3

About N-(cyanomethyl)-N'-ethyl-N'-(5-hydroxy-2-methylphenyl)oxamide

N-(cyanomethyl)-N'-ethyl-N'-(5-hydroxy-2-methylphenyl)oxamide (PubChem CID 107735052) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-(cyanomethyl)-N'-ethyl-N'-(5-hydroxy-2-methylphenyl)oxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N'-ethyl-N'-(5-hydroxy-2-methylphenyl)oxamide
PubChem CID107735052
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC NameN-(cyanomethyl)-N'-ethyl-N'-(5-hydroxy-2-methylphenyl)oxamide
SMILESCCN(C(=O)C(=O)NCC#N)c1cc(O)ccc1C
InChIInChI=1S/C13H15N3O3/c1-3-16(13(19)12(18)15-7-6-14)11-8-10(17)5-4-9(11)2/h4-5,8,17H,3,7H2,1-2H3,(H,15,18)
InChIKeyXDTGDWGYLSHARO-UHFFFAOYSA-N
XLogP0.69
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N'-ethyl-N'-(5-hydroxy-2-methylphenyl)oxamide?
The IUPAC name of N-(cyanomethyl)-N'-ethyl-N'-(5-hydroxy-2-methylphenyl)oxamide (CID 107735052) is N-(cyanomethyl)-N'-ethyl-N'-(5-hydroxy-2-methylphenyl)oxamide.
What is the SMILES notation for N-(cyanomethyl)-N'-ethyl-N'-(5-hydroxy-2-methylphenyl)oxamide?
The canonical SMILES for N-(cyanomethyl)-N'-ethyl-N'-(5-hydroxy-2-methylphenyl)oxamide is CCN(C(=O)C(=O)NCC#N)c1cc(O)ccc1C.
What is the InChIKey of N-(cyanomethyl)-N'-ethyl-N'-(5-hydroxy-2-methylphenyl)oxamide?
The InChIKey is XDTGDWGYLSHARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-16(13(19)12(18)15-7-6-14)11-8-10(17)5-4-9(11)2/h4-5,8,17H,3,7H2,1-2H3,(H,15,18).
What are the key properties of N-(cyanomethyl)-N'-ethyl-N'-(5-hydroxy-2-methylphenyl)oxamide?
N-(cyanomethyl)-N'-ethyl-N'-(5-hydroxy-2-methylphenyl)oxamide has a molecular weight of 261.28 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N'-ethyl-N'-(5-hydroxy-2-methylphenyl)oxamide is sourced from PubChem (CID 107735052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).