3-[(3-nitrobenzoyl)amino]propyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate

C14H14N4O7 — CID 10736572

IUPAC3-[(3-nitrobenzoyl)amino]propyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate
SMILESCc1c(C(=O)OCCCNC(=O)c2cccc([N+](=O)[O-])c2)no[n+]1[O-]
InChIInChI=1S/C14H14N4O7/c1-9-12(16-25-18(9)23)14(20)24-7-3-6-15-13(19)10-4-2-5-11(8-10)17(21)22/h2,4-5,8H,3,6-7H2,1H3,(H,15,19)
InChIKeyDOFIUXUPGXSWRV-UHFFFAOYSA-N
MW350.29 g/mol
LogP0.50
Rot. Bonds7

About 3-[(3-nitrobenzoyl)amino]propyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate

3-[(3-nitrobenzoyl)amino]propyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate (PubChem CID 10736572) has the molecular formula C14H14N4O7 and a molecular weight of 350.29 g/mol. Its IUPAC name is 3-[(3-nitrobenzoyl)amino]propyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate.

Molecular Properties

Compound Name3-[(3-nitrobenzoyl)amino]propyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate
PubChem CID10736572
Molecular FormulaC14H14N4O7
Molecular Weight350.29 g/mol
Exact Mass350.09
IUPAC Name3-[(3-nitrobenzoyl)amino]propyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate
SMILESCc1c(C(=O)OCCCNC(=O)c2cccc([N+](=O)[O-])c2)no[n+]1[O-]
InChIInChI=1S/C14H14N4O7/c1-9-12(16-25-18(9)23)14(20)24-7-3-6-15-13(19)10-4-2-5-11(8-10)17(21)22/h2,4-5,8H,3,6-7H2,1H3,(H,15,19)
InChIKeyDOFIUXUPGXSWRV-UHFFFAOYSA-N
XLogP0.50
TPSA151.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.29
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-(3-acetamidopropyl)-3-nitrobenzamide
CID 38449857
N-[3-(2-chloroethoxy)propyl]-3-nitrobenzamide
CID 114171390
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)amino]benzamide
CID 26160071
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
N-(3-methoxypropyl)-3-[(3-nitrobenzoyl)carbamothioylamino]benzamide
CID 26160705
N-[3-[[4-(aminomethyl)benzoyl]amino]propyl]-3-nitrobenzamide
CID 82097424
N-[3-(4-methylpyrazol-1-yl)propyl]-3-nitrobenzamide
CID 19327965
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-nitrobenzamide
CID 19293636
6-methyl-N-[2-[(3-nitrobenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 8990926
3-nitro-N-[4-(4-nitroanilino)butyl]benzamide
CID 42705881
bis[hydroxy-[hydroxy-[6-[(3-nitrobenzoyl)amino]hexoxy]phosphoryl]oxyphosphoryl] hydrogen phosphate
CID 123712463

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitrobenzoyl)amino]propyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate?
The IUPAC name of 3-[(3-nitrobenzoyl)amino]propyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate (CID 10736572) is 3-[(3-nitrobenzoyl)amino]propyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate.
What is the SMILES notation for 3-[(3-nitrobenzoyl)amino]propyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate?
The canonical SMILES for 3-[(3-nitrobenzoyl)amino]propyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate is Cc1c(C(=O)OCCCNC(=O)c2cccc([N+](=O)[O-])c2)no[n+]1[O-].
What is the InChIKey of 3-[(3-nitrobenzoyl)amino]propyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate?
The InChIKey is DOFIUXUPGXSWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O7/c1-9-12(16-25-18(9)23)14(20)24-7-3-6-15-13(19)10-4-2-5-11(8-10)17(21)22/h2,4-5,8H,3,6-7H2,1H3,(H,15,19).
What are the key properties of 3-[(3-nitrobenzoyl)amino]propyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate?
3-[(3-nitrobenzoyl)amino]propyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate has a molecular weight of 350.29 g/mol, XLogP of 0.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitrobenzoyl)amino]propyl 4-methyl-5-oxido-1,2,5-oxadiazol-5-ium-3-carboxylate is sourced from PubChem (CID 10736572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).