(Z)-3-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-hydroxy-4-phenylbut-3-en-2-one

C13H12N4O3 — CID 135795320

IUPAC(Z)-3-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-hydroxy-4-phenylbut-3-en-2-one
SMILESCC(=O)C(/C=N/c1nonc1N)=C(\O)c1ccccc1
InChIInChI=1S/C13H12N4O3/c1-8(18)10(7-15-13-12(14)16-20-17-13)11(19)9-5-3-2-4-6-9/h2-7,19H,1H3,(H2,14,16)/b11-10-,15-7+
InChIKeyQLFVQRTWFJXQCL-LVDYVNFFSA-N
MW272.26 g/mol
LogP1.91
Rot. Bonds4

About (Z)-3-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-hydroxy-4-phenylbut-3-en-2-one

(Z)-3-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-hydroxy-4-phenylbut-3-en-2-one (PubChem CID 135795320) 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-oxadiazol-3-yl)iminomethyl]-4-hydroxy-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-hydroxy-4-phenylbut-3-en-2-one
PubChem CID135795320
Molecular FormulaC13H12N4O3
Molecular Weight272.26 g/mol
Exact Mass272.09
IUPAC Name(Z)-3-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-hydroxy-4-phenylbut-3-en-2-one
SMILESCC(=O)C(/C=N/c1nonc1N)=C(\O)c1ccccc1
InChIInChI=1S/C13H12N4O3/c1-8(18)10(7-15-13-12(14)16-20-17-13)11(19)9-5-3-2-4-6-9/h2-7,19H,1H3,(H2,14,16)/b11-10-,15-7+
InChIKeyQLFVQRTWFJXQCL-LVDYVNFFSA-N
XLogP1.91
TPSA114.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 51.91
H-Bond Donors ≤ 52
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

(Z)-3-(4-amino-1,2,5-oxadiazole-3-carboximidoyl)-4-hydroxy-4-phenylbut-3-en-2-one
CID 137315591
2-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-phenyldiazenylphenol
CID 136790243
(E)-3-[(2-amino-3-pyridinyl)iminomethyl]-4-hydroxypent-3-en-2-one
CID 135737510
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]-3-phenylprop-2-enoate
CID 149163330
ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate
CID 173301487
ethyl (E)-2-[[(Z)-3-ethoxy-1-(1,2-oxazol-3-ylamino)-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135480119
4-amino-N-(2-benzamidoethyl)-1,2,5-oxadiazole-3-carboxamide
CID 4316930
[[C-(4-amino-1,2,5-oxadiazol-3-yl)-N-phenylcarbonimidoyl]amino] 4-methylbenzoate
CID 4653981
ethyl 2-[[(E)-2-benzoyl-3-hydroxy-3-phenylprop-2-enylidene]amino]acetate
CID 135441648
ethyl (Z)-2-[[(Z)-1-(dimethylamino)-3-ethoxy-3-oxoprop-1-en-2-yl]iminomethyl]-3-hydroxy-3-phenylprop-2-enoate
CID 135529798
(E)-3-[(4-bromo-5-methyl-1,2-oxazol-3-yl)iminomethyl]-4-hydroxypent-3-en-2-one
CID 135408308
ethyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-(phenyliminomethyl)prop-2-enoate
CID 175585410

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-hydroxy-4-phenylbut-3-en-2-one?
The IUPAC name of (Z)-3-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-hydroxy-4-phenylbut-3-en-2-one (CID 135795320) is (Z)-3-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-hydroxy-4-phenylbut-3-en-2-one.
What is the SMILES notation for (Z)-3-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-hydroxy-4-phenylbut-3-en-2-one?
The canonical SMILES for (Z)-3-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-hydroxy-4-phenylbut-3-en-2-one is CC(=O)C(/C=N/c1nonc1N)=C(\O)c1ccccc1.
What is the InChIKey of (Z)-3-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-hydroxy-4-phenylbut-3-en-2-one?
The InChIKey is QLFVQRTWFJXQCL-LVDYVNFFSA-N. The full InChI is InChI=1S/C13H12N4O3/c1-8(18)10(7-15-13-12(14)16-20-17-13)11(19)9-5-3-2-4-6-9/h2-7,19H,1H3,(H2,14,16)/b11-10-,15-7+.
What are the key properties of (Z)-3-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-hydroxy-4-phenylbut-3-en-2-one?
(Z)-3-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-hydroxy-4-phenylbut-3-en-2-one has a molecular weight of 272.26 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4-amino-1,2,5-oxadiazol-3-yl)iminomethyl]-4-hydroxy-4-phenylbut-3-en-2-one is sourced from PubChem (CID 135795320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).