methyl 3-(4-nitro-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C7H6N4O7 — CID 146171375

IUPACmethyl 3-(4-nitro-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1CC(c2c([N+](=O)[O-])no[n+]2[O-])=NO1
InChIInChI=1S/C7H6N4O7/c1-16-7(12)4-2-3(8-17-4)5-6(10(13)14)9-18-11(5)15/h4H,2H2,1H3
InChIKeySRTCXZHEXAXGEQ-UHFFFAOYSA-N
MW258.15 g/mol
LogP-1.12
Rot. Bonds3

About methyl 3-(4-nitro-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate

methyl 3-(4-nitro-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 146171375) has the molecular formula C7H6N4O7 and a molecular weight of 258.15 g/mol. Its IUPAC name is methyl 3-(4-nitro-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-nitro-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID146171375
Molecular FormulaC7H6N4O7
Molecular Weight258.15 g/mol
Exact Mass258.02
IUPAC Namemethyl 3-(4-nitro-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCOC(=O)C1CC(c2c([N+](=O)[O-])no[n+]2[O-])=NO1
InChIInChI=1S/C7H6N4O7/c1-16-7(12)4-2-3(8-17-4)5-6(10(13)14)9-18-11(5)15/h4H,2H2,1H3
InChIKeySRTCXZHEXAXGEQ-UHFFFAOYSA-N
XLogP-1.12
TPSA144.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 5-1.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-nitro-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of methyl 3-(4-nitro-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 146171375) is methyl 3-(4-nitro-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for methyl 3-(4-nitro-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for methyl 3-(4-nitro-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate is COC(=O)C1CC(c2c([N+](=O)[O-])no[n+]2[O-])=NO1.
What is the InChIKey of methyl 3-(4-nitro-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is SRTCXZHEXAXGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O7/c1-16-7(12)4-2-3(8-17-4)5-6(10(13)14)9-18-11(5)15/h4H,2H2,1H3.
What are the key properties of methyl 3-(4-nitro-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
methyl 3-(4-nitro-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 258.15 g/mol, XLogP of -1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-nitro-2-oxido-1,2,5-oxadiazol-2-ium-3-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 146171375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).