4-[[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-methyloxadiazol-3-ium-5-olate

C15H15ClN4O4 — CID 53291613

IUPAC4-[[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-methyloxadiazol-3-ium-5-olate
SMILESCN(Cc1c([O-])on[n+]1C)C1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C15H15ClN4O4/c1-18(8-12-15(23)24-17-19(12)2)11-7-13(21)20(14(11)22)10-5-3-9(16)4-6-10/h3-6,11H,7-8H2,1-2H3
InChIKeyGOEYUZLBCKCSHN-UHFFFAOYSA-N
MW350.76 g/mol
LogP-0.01
Rot. Bonds4

About 4-[[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-methyloxadiazol-3-ium-5-olate

4-[[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-methyloxadiazol-3-ium-5-olate (PubChem CID 53291613) has the molecular formula C15H15ClN4O4 and a molecular weight of 350.76 g/mol. Its IUPAC name is 4-[[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-methyloxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name4-[[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-methyloxadiazol-3-ium-5-olate
PubChem CID53291613
Molecular FormulaC15H15ClN4O4
Molecular Weight350.76 g/mol
Exact Mass350.08
IUPAC Name4-[[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-methyloxadiazol-3-ium-5-olate
SMILESCN(Cc1c([O-])on[n+]1C)C1CC(=O)N(c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C15H15ClN4O4/c1-18(8-12-15(23)24-17-19(12)2)11-7-13(21)20(14(11)22)10-5-3-9(16)4-6-10/h3-6,11H,7-8H2,1-2H3
InChIKeyGOEYUZLBCKCSHN-UHFFFAOYSA-N
XLogP-0.01
TPSA93.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.76
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-methyloxadiazol-3-ium-5-olate with MolForge

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Related Compounds

4-[[cyclopropyl-(2,5-dioxo-1-phenylpyrrolidin-3-yl)amino]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53291691
4-[[cyclopropyl-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53291793
4-[[cyclopropyl-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53291795
methyl 2-[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]acetate
CID 2937026
4-[[[2,5-dioxo-1-[4-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]amino]methyl]-3-methyloxadiazol-3-ium-5-olate
CID 53295764
4-[[[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-cyclopropylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53291837
1-(4-fluorophenyl)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-2,5-dione
CID 2927789
3-[methyl-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]amino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione
CID 53291714
N-benzyl-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]butanamide
CID 23859290
(3S)-3-[benzyl(methyl)amino]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 1098209
(3R)-3-(diethylamino)-1-[4-[(3R)-3-(diethylamino)-2,5-dioxopyrrolidin-1-yl]phenyl]pyrrolidine-2,5-dione
CID 1022325
4-[3-[benzyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25038329

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-methyloxadiazol-3-ium-5-olate?
The IUPAC name of 4-[[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-methyloxadiazol-3-ium-5-olate (CID 53291613) is 4-[[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-methyloxadiazol-3-ium-5-olate.
What is the SMILES notation for 4-[[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-methyloxadiazol-3-ium-5-olate?
The canonical SMILES for 4-[[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-methyloxadiazol-3-ium-5-olate is CN(Cc1c([O-])on[n+]1C)C1CC(=O)N(c2ccc(Cl)cc2)C1=O.
What is the InChIKey of 4-[[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-methyloxadiazol-3-ium-5-olate?
The InChIKey is GOEYUZLBCKCSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O4/c1-18(8-12-15(23)24-17-19(12)2)11-7-13(21)20(14(11)22)10-5-3-9(16)4-6-10/h3-6,11H,7-8H2,1-2H3.
What are the key properties of 4-[[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-methyloxadiazol-3-ium-5-olate?
4-[[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-methyloxadiazol-3-ium-5-olate has a molecular weight of 350.76 g/mol, XLogP of -0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-methylamino]methyl]-3-methyloxadiazol-3-ium-5-olate is sourced from PubChem (CID 53291613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).