methyl 2-(4-nitro-1-oxidopyridin-1-ium-3-yl)oxybenzoate

C13H10N2O6 — CID 15057050

IUPACmethyl 2-(4-nitro-1-oxidopyridin-1-ium-3-yl)oxybenzoate
SMILESCOC(=O)c1ccccc1Oc1c[n+]([O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O6/c1-20-13(16)9-4-2-3-5-11(9)21-12-8-14(17)7-6-10(12)15(18)19/h2-8H,1H3
InChIKeyMZHLUZJCYWVIBR-UHFFFAOYSA-N
MW290.23 g/mol
LogP1.81
Rot. Bonds4

About methyl 2-(4-nitro-1-oxidopyridin-1-ium-3-yl)oxybenzoate

methyl 2-(4-nitro-1-oxidopyridin-1-ium-3-yl)oxybenzoate (PubChem CID 15057050) has the molecular formula C13H10N2O6 and a molecular weight of 290.23 g/mol. Its IUPAC name is methyl 2-(4-nitro-1-oxidopyridin-1-ium-3-yl)oxybenzoate.

Molecular Properties

Compound Namemethyl 2-(4-nitro-1-oxidopyridin-1-ium-3-yl)oxybenzoate
PubChem CID15057050
Molecular FormulaC13H10N2O6
Molecular Weight290.23 g/mol
Exact Mass290.05
IUPAC Namemethyl 2-(4-nitro-1-oxidopyridin-1-ium-3-yl)oxybenzoate
SMILESCOC(=O)c1ccccc1Oc1c[n+]([O-])ccc1[N+](=O)[O-]
InChIInChI=1S/C13H10N2O6/c1-20-13(16)9-4-2-3-5-11(9)21-12-8-14(17)7-6-10(12)15(18)19/h2-8H,1H3
InChIKeyMZHLUZJCYWVIBR-UHFFFAOYSA-N
XLogP1.81
TPSA105.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Analyze methyl 2-(4-nitro-1-oxidopyridin-1-ium-3-yl)oxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-bromo-2-(2-nitrophenoxy)benzoate
CID 58522499
1-[2-(5-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 60726170
2-(2-methoxycarbonylphenoxy)benzoic acid
CID 166513979
2-(2-nitrophenoxy)benzoic acid
CID 19922477
methyl 2-(2-methoxyphenyl)-3-nitrobenzoate
CID 22740443
methyl 2-[4-(2-amino-3-methoxy-3-oxopropyl)-2-nitrophenoxy]benzoate
CID 170883582
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
3-(2,4-dichlorophenoxy)-4-nitro-1-oxidopyridin-1-ium
CID 11771054
2-(2-methoxyphenoxy)-N-(2-nitrophenyl)benzamide
CID 38114692
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
methyl 5-(4-ethoxycarbonylphenyl)-2-(2-nitrophenoxy)benzoate
CID 59783791

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-nitro-1-oxidopyridin-1-ium-3-yl)oxybenzoate?
The IUPAC name of methyl 2-(4-nitro-1-oxidopyridin-1-ium-3-yl)oxybenzoate (CID 15057050) is methyl 2-(4-nitro-1-oxidopyridin-1-ium-3-yl)oxybenzoate.
What is the SMILES notation for methyl 2-(4-nitro-1-oxidopyridin-1-ium-3-yl)oxybenzoate?
The canonical SMILES for methyl 2-(4-nitro-1-oxidopyridin-1-ium-3-yl)oxybenzoate is COC(=O)c1ccccc1Oc1c[n+]([O-])ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(4-nitro-1-oxidopyridin-1-ium-3-yl)oxybenzoate?
The InChIKey is MZHLUZJCYWVIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O6/c1-20-13(16)9-4-2-3-5-11(9)21-12-8-14(17)7-6-10(12)15(18)19/h2-8H,1H3.
What are the key properties of methyl 2-(4-nitro-1-oxidopyridin-1-ium-3-yl)oxybenzoate?
methyl 2-(4-nitro-1-oxidopyridin-1-ium-3-yl)oxybenzoate has a molecular weight of 290.23 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-nitro-1-oxidopyridin-1-ium-3-yl)oxybenzoate is sourced from PubChem (CID 15057050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).