(E)-3-hydroxy-2-nitroso-N-pyrimidin-2-ylbut-2-enamide

C8H8N4O3 — CID 135778207

IUPAC(E)-3-hydroxy-2-nitroso-N-pyrimidin-2-ylbut-2-enamide
SMILESC/C(O)=C(\N=O)C(=O)Nc1ncccn1
InChIInChI=1S/C8H8N4O3/c1-5(13)6(12-15)7(14)11-8-9-3-2-4-10-8/h2-4,13H,1H3,(H,9,10,11,14)/b6-5+
InChIKeyMUQQSXBQQCTFMY-AATRIKPKSA-N
MW208.18 g/mol
LogP0.97
Rot. Bonds3

About (E)-3-hydroxy-2-nitroso-N-pyrimidin-2-ylbut-2-enamide

(E)-3-hydroxy-2-nitroso-N-pyrimidin-2-ylbut-2-enamide (PubChem CID 135778207) has the molecular formula C8H8N4O3 and a molecular weight of 208.18 g/mol. Its IUPAC name is (E)-3-hydroxy-2-nitroso-N-pyrimidin-2-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-3-hydroxy-2-nitroso-N-pyrimidin-2-ylbut-2-enamide
PubChem CID135778207
Molecular FormulaC8H8N4O3
Molecular Weight208.18 g/mol
Exact Mass208.06
IUPAC Name(E)-3-hydroxy-2-nitroso-N-pyrimidin-2-ylbut-2-enamide
SMILESC/C(O)=C(\N=O)C(=O)Nc1ncccn1
InChIInChI=1S/C8H8N4O3/c1-5(13)6(12-15)7(14)11-8-9-3-2-4-10-8/h2-4,13H,1H3,(H,9,10,11,14)/b6-5+
InChIKeyMUQQSXBQQCTFMY-AATRIKPKSA-N
XLogP0.97
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-propyl-N'-pyrimidin-2-yloxamide
CID 44996511
(E)-3-hydroxy-N-[3-(methylsulfamoyl)phenyl]-2-nitrosobut-2-enamide
CID 166845008
N-pyrimidin-2-ylcarbamoyl fluoride
CID 58939190
N-(2-methylpropyl)-N'-pyrimidin-2-yloxamide
CID 44996585
N'-pyrimidin-2-yl-N-(2,4,6-trimethylphenyl)oxamide
CID 108512217
N-(2-hydroxy-5-methylphenyl)-N'-pyrimidin-2-yloxamide
CID 108520686
(Z)-3-hydroxy-2-[(4-methylphenyl)diazenyl]-N-pyridin-2-ylbut-2-enamide
CID 137144324
ethane;N-(pyrimidin-2-ylcarbamothioyl)acetamide
CID 91285230
N-cyclopropyl-N'-pyrimidin-2-yloxamide
CID 44996583
N-pyrimidin-2-ylbenzamide
CID 638481
1-pyrimidin-2-yl-3-sulfonylurea
CID 23043226
N-(2,3-dimethylphenyl)-N'-pyrimidin-2-yloxamide
CID 44996588

Frequently Asked Questions

What is the IUPAC name of (E)-3-hydroxy-2-nitroso-N-pyrimidin-2-ylbut-2-enamide?
The IUPAC name of (E)-3-hydroxy-2-nitroso-N-pyrimidin-2-ylbut-2-enamide (CID 135778207) is (E)-3-hydroxy-2-nitroso-N-pyrimidin-2-ylbut-2-enamide.
What is the SMILES notation for (E)-3-hydroxy-2-nitroso-N-pyrimidin-2-ylbut-2-enamide?
The canonical SMILES for (E)-3-hydroxy-2-nitroso-N-pyrimidin-2-ylbut-2-enamide is C/C(O)=C(\N=O)C(=O)Nc1ncccn1.
What is the InChIKey of (E)-3-hydroxy-2-nitroso-N-pyrimidin-2-ylbut-2-enamide?
The InChIKey is MUQQSXBQQCTFMY-AATRIKPKSA-N. The full InChI is InChI=1S/C8H8N4O3/c1-5(13)6(12-15)7(14)11-8-9-3-2-4-10-8/h2-4,13H,1H3,(H,9,10,11,14)/b6-5+.
What are the key properties of (E)-3-hydroxy-2-nitroso-N-pyrimidin-2-ylbut-2-enamide?
(E)-3-hydroxy-2-nitroso-N-pyrimidin-2-ylbut-2-enamide has a molecular weight of 208.18 g/mol, XLogP of 0.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-hydroxy-2-nitroso-N-pyrimidin-2-ylbut-2-enamide is sourced from PubChem (CID 135778207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).