(E)-2-cyano-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enamide

C13H11N4O3+ — CID 6312848

IUPAC(E)-2-cyano-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enamide
SMILESCc1ccc(-[n+]2[nH]oc(=O)c2/C=C(\C#N)C(N)=O)cc1
InChIInChI=1S/C13H10N4O3/c1-8-2-4-10(5-3-8)17-11(13(19)20-16-17)6-9(7-14)12(15)18/h2-6H,1H3,(H2-,15,16,18,19)/p+1
InChIKeyNPKOGYWLTNWPOK-UHFFFAOYSA-O
MW271.26 g/mol
LogP-0.05
Rot. Bonds3

About (E)-2-cyano-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enamide

(E)-2-cyano-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enamide (PubChem CID 6312848) has the molecular formula C13H11N4O3+ and a molecular weight of 271.26 g/mol. Its IUPAC name is (E)-2-cyano-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enamide
PubChem CID6312848
Molecular FormulaC13H11N4O3+
Molecular Weight271.26 g/mol
Exact Mass271.08
IUPAC Name(E)-2-cyano-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enamide
SMILESCc1ccc(-[n+]2[nH]oc(=O)c2/C=C(\C#N)C(N)=O)cc1
InChIInChI=1S/C13H10N4O3/c1-8-2-4-10(5-3-8)17-11(13(19)20-16-17)6-9(7-14)12(15)18/h2-6H,1H3,(H2-,15,16,18,19)/p+1
InChIKeyNPKOGYWLTNWPOK-UHFFFAOYSA-O
XLogP-0.05
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methylidene]propanedioate
CID 177387475
tert-butyl (E)-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enoate
CID 177480926
2-cyano-3-(3-methylphenyl)prop-2-enamide
CID 3601300
(E)-2-cyanobut-2-enamide
CID 88621085
(E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enamide
CID 708134
3-(4-methylphenyl)-4-[(morpholin-4-ylamino)methyl]-2H-oxadiazol-3-ium-5-one
CID 53274481
2-cyano-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide
CID 4249308
(Z)-2-cyano-3-[1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enamide
CID 2372285
(E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 12735895
(Z)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 44725770
2-cyano-3-(5-fluoro-1-benzofuran-2-yl)prop-2-enamide
CID 71997115
(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enamide
CID 122366406

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enamide (CID 6312848) is (E)-2-cyano-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enamide is Cc1ccc(-[n+]2[nH]oc(=O)c2/C=C(\C#N)C(N)=O)cc1.
What is the InChIKey of (E)-2-cyano-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enamide?
The InChIKey is NPKOGYWLTNWPOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H10N4O3/c1-8-2-4-10(5-3-8)17-11(13(19)20-16-17)6-9(7-14)12(15)18/h2-6H,1H3,(H2-,15,16,18,19)/p+1.
What are the key properties of (E)-2-cyano-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enamide?
(E)-2-cyano-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enamide has a molecular weight of 271.26 g/mol, XLogP of -0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[3-(4-methylphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]prop-2-enamide is sourced from PubChem (CID 6312848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).