N-(4-methoxyphenyl)-3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carboxamide

C11H12N3O4+ — CID 53290366

IUPACN-(4-methoxyphenyl)-3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carboxamide
SMILESCOc1ccc(NC(=O)c2c(=O)o[nH][n+]2C)cc1
InChIInChI=1S/C11H11N3O4/c1-14-9(11(16)18-13-14)10(15)12-7-3-5-8(17-2)6-4-7/h3-6H,1-2H3,(H-,12,13,15,16)/p+1
InChIKeyHXMNXZDHCPRQQQ-UHFFFAOYSA-O
MW250.23 g/mol
LogP0.05
Rot. Bonds3

About N-(4-methoxyphenyl)-3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carboxamide

N-(4-methoxyphenyl)-3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carboxamide (PubChem CID 53290366) has the molecular formula C11H12N3O4+ and a molecular weight of 250.23 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carboxamide
PubChem CID53290366
Molecular FormulaC11H12N3O4+
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC NameN-(4-methoxyphenyl)-3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carboxamide
SMILESCOc1ccc(NC(=O)c2c(=O)o[nH][n+]2C)cc1
InChIInChI=1S/C11H11N3O4/c1-14-9(11(16)18-13-14)10(15)12-7-3-5-8(17-2)6-4-7/h3-6H,1-2H3,(H-,12,13,15,16)/p+1
InChIKeyHXMNXZDHCPRQQQ-UHFFFAOYSA-O
XLogP0.05
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-oxo-N-phenyl-2H-oxadiazol-3-ium-4-carboxamide
CID 53290324
N-(4-methoxyphenyl)-1-methylpyridin-1-ium-4-carboxamide
CID 1110822
methyl 4-[(4-methoxyphenyl)carbamoyl]benzoate
CID 7733773
N-(2,3-dichlorophenyl)-3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carboxamide
CID 53290629
1,3-bis(4-methoxyphenyl)urea
CID 139045428
N-(2-fluorophenyl)-3-(4-methoxyphenyl)-5-oxo-2H-oxadiazol-3-ium-4-carboxamide
CID 53289599
N-(4-bromophenyl)-4-[(4-methoxybenzoyl)amino]benzamide
CID 2214535
4-hydrazinyl-N-(4-methoxyphenyl)benzamide
CID 62237684
N-(4-methoxyphenyl)-2-[1-methyl-3-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-yl)methyl]-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 53295974
2,3,5,6-tetrafluoro-1-N,4-N-bis(4-methoxyphenyl)benzene-1,4-dicarboxamide
CID 1014494
5-bromo-N-[4-[(4-methoxyphenyl)carbamoyl]phenyl]-6-oxopyran-3-carboxamide
CID 1417940
N-[4-(4-acetamidoanilino)phenyl]-4-methoxybenzamide
CID 112988363

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carboxamide (CID 53290366) is N-(4-methoxyphenyl)-3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carboxamide is COc1ccc(NC(=O)c2c(=O)o[nH][n+]2C)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carboxamide?
The InChIKey is HXMNXZDHCPRQQQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11N3O4/c1-14-9(11(16)18-13-14)10(15)12-7-3-5-8(17-2)6-4-7/h3-6H,1-2H3,(H-,12,13,15,16)/p+1.
What are the key properties of N-(4-methoxyphenyl)-3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carboxamide?
N-(4-methoxyphenyl)-3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carboxamide has a molecular weight of 250.23 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 N-(4-methoxyphenyl)-3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carboxamide is sourced from PubChem (CID 53290366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).