3-[methyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione

C21H21N6O4+ — CID 53291714

IUPAC3-[methyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione
SMILESCN(Cc1c(=O)o[nH][n+]1C)C1CC(=O)N(c2ccc(/N=N/c3ccccc3)cc2)C1=O
InChIInChI=1S/C21H20N6O4/c1-25(13-18-21(30)31-24-26(18)2)17-12-19(28)27(20(17)29)16-10-8-15(9-11-16)23-22-14-6-4-3-5-7-14/h3-11,17H,12-13H2,1-2H3/p+1/b23-22+
InChIKeyDSNKSHAXMOXJIK-GHVJWSGMSA-O
MW421.44 g/mol
LogP1.97
Rot. Bonds6

About 3-[methyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione

3-[methyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione (PubChem CID 53291714) has the molecular formula C21H21N6O4+ and a molecular weight of 421.44 g/mol. Its IUPAC name is 3-[methyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[methyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione
PubChem CID53291714
Molecular FormulaC21H21N6O4+
Molecular Weight421.44 g/mol
Exact Mass421.16
IUPAC Name3-[methyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione
SMILESCN(Cc1c(=O)o[nH][n+]1C)C1CC(=O)N(c2ccc(/N=N/c3ccccc3)cc2)C1=O
InChIInChI=1S/C21H20N6O4/c1-25(13-18-21(30)31-24-26(18)2)17-12-19(28)27(20(17)29)16-10-8-15(9-11-16)23-22-14-6-4-3-5-7-14/h3-11,17H,12-13H2,1-2H3/p+1/b23-22+
InChIKeyDSNKSHAXMOXJIK-GHVJWSGMSA-O
XLogP1.97
TPSA115.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 53291776
1-(4-acetylphenyl)-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione
CID 53291624
(3S)-3-(diethylamino)-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione
CID 7303465
1-[4-(1,3-benzoxazol-2-yl)phenyl]-3-[methyl-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]amino]pyrrolidine-2,5-dione
CID 53291656
ethyl 4-[3-[cyclopropyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 53291762
4-[[cyclopropyl-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53291795
(3S)-3-[benzyl(methyl)amino]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 1098209
[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]-diethylazanium
CID 7303462
3-[cyclopropyl-[[3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-yl]methyl]amino]-1-phenylpyrrolidine-2,5-dione
CID 53291810
N-[4-[3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 53295799
4-[[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53291613
1-(4-fluorophenyl)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-2,5-dione
CID 2927789

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of 3-[methyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione (CID 53291714) is 3-[methyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[methyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for 3-[methyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione is CN(Cc1c(=O)o[nH][n+]1C)C1CC(=O)N(c2ccc(/N=N/c3ccccc3)cc2)C1=O.
What is the InChIKey of 3-[methyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione?
The InChIKey is DSNKSHAXMOXJIK-GHVJWSGMSA-O. The full InChI is InChI=1S/C21H20N6O4/c1-25(13-18-21(30)31-24-26(18)2)17-12-19(28)27(20(17)29)16-10-8-15(9-11-16)23-22-14-6-4-3-5-7-14/h3-11,17H,12-13H2,1-2H3/p+1/b23-22+.
What are the key properties of 3-[methyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione?
3-[methyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione has a molecular weight of 421.44 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 53291714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).