(Z)-3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxy-4-phenylbut-3-en-2-one

C13H12N4O3 — CID 137315591

IUPAC(Z)-3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxy-4-phenylbut-3-en-2-one
SMILES[H]/N=C(C(/C(C)=O)=C(/O)c1ccccc1)\c1nonc1N
InChIInChI=1S/C13H12N4O3/c1-7(18)9(10(14)11-13(15)17-20-16-11)12(19)8-5-3-2-4-6-8/h2-6,14,19H,1H3,(H2,15,17)/b12-9+,14-10-
InChIKeyRWBPKPUPOARRBE-FNIWZSMSSA-N
MW272.26 g/mol
LogP1.58
Rot. Bonds4

About (Z)-3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxy-4-phenylbut-3-en-2-one

(Z)-3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxy-4-phenylbut-3-en-2-one (PubChem CID 137315591) has the molecular formula C13H12N4O3 and a molecular weight of 272.26 g/mol. Its IUPAC name is (Z)-3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxy-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxy-4-phenylbut-3-en-2-one
PubChem CID137315591
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name(Z)-3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxy-4-phenylbut-3-en-2-one
SMILES[H]/N=C(C(/C(C)=O)=C(/O)c1ccccc1)\c1nonc1N
InChIInChI=1S/C13H12N4O3/c1-7(18)9(10(14)11-13(15)17-20-16-11)12(19)8-5-3-2-4-6-8/h2-6,14,19H,1H3,(H2,15,17)/b12-9+,14-10-
InChIKeyRWBPKPUPOARRBE-FNIWZSMSSA-N
XLogP1.58
TPSA126.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxypent-3-en-2-one
CID 135462570
(Z)-3-hydroxy-2-(4-methyl-1,2,5-oxadiazole-3-carboximidoyl)-1,3-diphenylprop-2-en-1-one
CID 135700385
5-benzoyl-2-[2-[hydroxy(phenyl)methylidene]-3-oxobutanimidoyl]-6-methylpyrimidine-4-carboxamide
CID 135454707
(3E)-5,5,5-trifluoro-3-[hydroxy(phenyl)methylidene]-4-iminopentan-2-one
CID 135400356
2-(benzenecarboximidoyl)-3-hydroxy-3-phenylprop-2-enoic acid
CID 151168806
4-amino-N-(2-benzamidoethyl)-1,2,5-oxadiazole-3-carboxamide
CID 4316930
(Z)-3-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-hydroxy-4-phenylbut-3-en-2-one
CID 135795320
[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-phenylcarbonimidoyl]amino] 4-methylbenzoate
CID 4653981
3-(benzenecarboximidoyl)-4-hydroxybut-3-en-2-one
CID 154405896
(4-methyl-1,2,5-oxadiazol-3-yl)-phenylmethanone
CID 13415356
2-imino-2-phenylacetamide
CID 18431878
N-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-2-fluoro-N-hydroxybenzamide
CID 21216040

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxy-4-phenylbut-3-en-2-one?
The IUPAC name of (Z)-3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxy-4-phenylbut-3-en-2-one (CID 137315591) is (Z)-3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxy-4-phenylbut-3-en-2-one.
What is the SMILES notation for (Z)-3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxy-4-phenylbut-3-en-2-one?
The canonical SMILES for (Z)-3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxy-4-phenylbut-3-en-2-one is [H]/N=C(C(/C(C)=O)=C(/O)c1ccccc1)\c1nonc1N.
What is the InChIKey of (Z)-3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxy-4-phenylbut-3-en-2-one?
The InChIKey is RWBPKPUPOARRBE-FNIWZSMSSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-7(18)9(10(14)11-13(15)17-20-16-11)12(19)8-5-3-2-4-6-8/h2-6,14,19H,1H3,(H2,15,17)/b12-9+,14-10-.
What are the key properties of (Z)-3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxy-4-phenylbut-3-en-2-one?
(Z)-3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxy-4-phenylbut-3-en-2-one has a molecular weight of 272.26 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxy-4-phenylbut-3-en-2-one is sourced from PubChem (CID 137315591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).