2-nitro-6-(3-oxidodioxaziridin-3-ium-3-yl)benzoic acid

C7H4N2O7 — CID 139086094

IUPAC2-nitro-6-(3-oxidodioxaziridin-3-ium-3-yl)benzoic acid
SMILESO=C(O)c1c([N+](=O)[O-])cccc1[N+]1([O-])OO1
InChIInChI=1S/C7H4N2O7/c10-7(11)6-4(8(12)13)2-1-3-5(6)9(14)15-16-9/h1-3H,(H,10,11)
InChIKeyPAONSTOYPVGPEW-UHFFFAOYSA-N
MW228.12 g/mol
LogP0.89
Rot. Bonds3

About 2-nitro-6-(3-oxidodioxaziridin-3-ium-3-yl)benzoic acid

2-nitro-6-(3-oxidodioxaziridin-3-ium-3-yl)benzoic acid (PubChem CID 139086094) has the molecular formula C7H4N2O7 and a molecular weight of 228.12 g/mol. Its IUPAC name is 2-nitro-6-(3-oxidodioxaziridin-3-ium-3-yl)benzoic acid.

Molecular Properties

Compound Name2-nitro-6-(3-oxidodioxaziridin-3-ium-3-yl)benzoic acid
PubChem CID139086094
Molecular FormulaC7H4N2O7
Molecular Weight228.12 g/mol
Exact Mass228.00
IUPAC Name2-nitro-6-(3-oxidodioxaziridin-3-ium-3-yl)benzoic acid
SMILESO=C(O)c1c([N+](=O)[O-])cccc1[N+]1([O-])OO1
InChIInChI=1S/C7H4N2O7/c10-7(11)6-4(8(12)13)2-1-3-5(6)9(14)15-16-9/h1-3H,(H,10,11)
InChIKeyPAONSTOYPVGPEW-UHFFFAOYSA-N
XLogP0.89
TPSA128.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.12
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-nitro-6-(3-oxidodioxaziridin-3-ium-3-yl)benzoic acid 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

sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
CID 70569621
CID 70569621
2-fluoro-6-nitrobenzoic acid
CID 603758
2-chloro-6-nitrobenzoic acid
CID 170923318
sodium 2-carboxy-3-nitrobenzoate
CID 70569623
2-isocyano-6-nitrobenzoic acid
CID 171601140
2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 104825617
2-nitro-6-(3-oxobutyl)benzoic acid
CID 174642926
sodium;hydride;2-methoxycarbonyl-6-nitrobenzoic acid
CID 173336466
2-(2-aminobenzoyl)-6-nitrobenzoic acid
CID 139660057
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
N,N-diethylethanamine;3-nitrophthalic acid
CID 173102006

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-(3-oxidodioxaziridin-3-ium-3-yl)benzoic acid?
The IUPAC name of 2-nitro-6-(3-oxidodioxaziridin-3-ium-3-yl)benzoic acid (CID 139086094) is 2-nitro-6-(3-oxidodioxaziridin-3-ium-3-yl)benzoic acid.
What is the SMILES notation for 2-nitro-6-(3-oxidodioxaziridin-3-ium-3-yl)benzoic acid?
The canonical SMILES for 2-nitro-6-(3-oxidodioxaziridin-3-ium-3-yl)benzoic acid is O=C(O)c1c([N+](=O)[O-])cccc1[N+]1([O-])OO1.
What is the InChIKey of 2-nitro-6-(3-oxidodioxaziridin-3-ium-3-yl)benzoic acid?
The InChIKey is PAONSTOYPVGPEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O7/c10-7(11)6-4(8(12)13)2-1-3-5(6)9(14)15-16-9/h1-3H,(H,10,11).
What are the key properties of 2-nitro-6-(3-oxidodioxaziridin-3-ium-3-yl)benzoic acid?
2-nitro-6-(3-oxidodioxaziridin-3-ium-3-yl)benzoic acid has a molecular weight of 228.12 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-(3-oxidodioxaziridin-3-ium-3-yl)benzoic acid is sourced from PubChem (CID 139086094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).