3-(4-methoxyphenyl)-4-[[methyl-(3-nitrobenzoyl)amino]methyl]oxadiazol-3-ium-5-olate

C18H16N4O6 — CID 53289897

IUPAC3-(4-methoxyphenyl)-4-[[methyl-(3-nitrobenzoyl)amino]methyl]oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CN(C)C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H16N4O6/c1-20(17(23)12-4-3-5-14(10-12)22(25)26)11-16-18(24)28-19-21(16)13-6-8-15(27-2)9-7-13/h3-10H,11H2,1-2H3
InChIKeyBABFGDQCLSOTEL-UHFFFAOYSA-N
MW384.35 g/mol
LogP1.21
Rot. Bonds6

About 3-(4-methoxyphenyl)-4-[[methyl-(3-nitrobenzoyl)amino]methyl]oxadiazol-3-ium-5-olate

3-(4-methoxyphenyl)-4-[[methyl-(3-nitrobenzoyl)amino]methyl]oxadiazol-3-ium-5-olate (PubChem CID 53289897) has the molecular formula C18H16N4O6 and a molecular weight of 384.35 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-4-[[methyl-(3-nitrobenzoyl)amino]methyl]oxadiazol-3-ium-5-olate.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-4-[[methyl-(3-nitrobenzoyl)amino]methyl]oxadiazol-3-ium-5-olate
PubChem CID53289897
Molecular FormulaC18H16N4O6
Molecular Weight384.35 g/mol
Exact Mass384.11
IUPAC Name3-(4-methoxyphenyl)-4-[[methyl-(3-nitrobenzoyl)amino]methyl]oxadiazol-3-ium-5-olate
SMILESCOc1ccc(-[n+]2noc([O-])c2CN(C)C(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H16N4O6/c1-20(17(23)12-4-3-5-14(10-12)22(25)26)11-16-18(24)28-19-21(16)13-6-8-15(27-2)9-7-13/h3-10H,11H2,1-2H3
InChIKeyBABFGDQCLSOTEL-UHFFFAOYSA-N
XLogP1.21
TPSA125.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[[(2,6-dimethoxybenzoyl)-methylamino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289973
4-[[acetyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53275359
3-(4-methoxyphenyl)-4-[[methyl-(2-methylbenzoyl)amino]methyl]oxadiazol-3-ium-5-olate
CID 53289941
4-[[furan-2-carbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289881
4-[[methyl(naphthalene-2-carbonyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53289847
N-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 99995003
4-[[cyclopropanecarbonyl(methyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289855
4-[[methyl-(4-methylbenzoyl)amino]methyl]-3-phenyloxadiazol-3-ium-5-olate
CID 53289839
N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-methyl-3-nitrobenzamide
CID 1422756
N-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-nitrobenzamide
CID 19452066
4-[[cyclopropyl-(2-phenoxyacetyl)amino]methyl]-3-(4-methoxyphenyl)oxadiazol-3-ium-5-olate
CID 53289991
N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-3-nitrobenzamide
CID 8836049

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-4-[[methyl-(3-nitrobenzoyl)amino]methyl]oxadiazol-3-ium-5-olate?
The IUPAC name of 3-(4-methoxyphenyl)-4-[[methyl-(3-nitrobenzoyl)amino]methyl]oxadiazol-3-ium-5-olate (CID 53289897) is 3-(4-methoxyphenyl)-4-[[methyl-(3-nitrobenzoyl)amino]methyl]oxadiazol-3-ium-5-olate.
What is the SMILES notation for 3-(4-methoxyphenyl)-4-[[methyl-(3-nitrobenzoyl)amino]methyl]oxadiazol-3-ium-5-olate?
The canonical SMILES for 3-(4-methoxyphenyl)-4-[[methyl-(3-nitrobenzoyl)amino]methyl]oxadiazol-3-ium-5-olate is COc1ccc(-[n+]2noc([O-])c2CN(C)C(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-4-[[methyl-(3-nitrobenzoyl)amino]methyl]oxadiazol-3-ium-5-olate?
The InChIKey is BABFGDQCLSOTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O6/c1-20(17(23)12-4-3-5-14(10-12)22(25)26)11-16-18(24)28-19-21(16)13-6-8-15(27-2)9-7-13/h3-10H,11H2,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-4-[[methyl-(3-nitrobenzoyl)amino]methyl]oxadiazol-3-ium-5-olate?
3-(4-methoxyphenyl)-4-[[methyl-(3-nitrobenzoyl)amino]methyl]oxadiazol-3-ium-5-olate has a molecular weight of 384.35 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-4-[[methyl-(3-nitrobenzoyl)amino]methyl]oxadiazol-3-ium-5-olate is sourced from PubChem (CID 53289897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).