bis(4-nitrobenzoic acid);1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium

C24H18N4O10 — CID 139145691

IUPACbis(4-nitrobenzoic acid);1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1.O=C(O)c1ccc([N+](=O)[O-])cc1.[O-][n+]1ccccc1-c1cccc[n+]1[O-]
InChIInChI=1S/C10H8N2O2.2C7H5NO4/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14;2*9-7(10)5-1-3-6(4-2-5)8(11)12/h1-8H;2*1-4H,(H,9,10)
InChIKeyZBBTUVVOSZSNBR-UHFFFAOYSA-N
MW522.43 g/mol
LogP3.21
Rot. Bonds5

About bis(4-nitrobenzoic acid);1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium

bis(4-nitrobenzoic acid);1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium (PubChem CID 139145691) has the molecular formula C24H18N4O10 and a molecular weight of 522.43 g/mol. Its IUPAC name is bis(4-nitrobenzoic acid);1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium.

Molecular Properties

Compound Namebis(4-nitrobenzoic acid);1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium
PubChem CID139145691
Molecular FormulaC24H18N4O10
Molecular Weight522.43 g/mol
Exact Mass522.10
IUPAC Namebis(4-nitrobenzoic acid);1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1.O=C(O)c1ccc([N+](=O)[O-])cc1.[O-][n+]1ccccc1-c1cccc[n+]1[O-]
InChIInChI=1S/C10H8N2O2.2C7H5NO4/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14;2*9-7(10)5-1-3-6(4-2-5)8(11)12/h1-8H;2*1-4H,(H,9,10)
InChIKeyZBBTUVVOSZSNBR-UHFFFAOYSA-N
XLogP3.21
TPSA214.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.43
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-nitrobenzoic acid);1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium?
The IUPAC name of bis(4-nitrobenzoic acid);1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium (CID 139145691) is bis(4-nitrobenzoic acid);1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium.
What is the SMILES notation for bis(4-nitrobenzoic acid);1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium?
The canonical SMILES for bis(4-nitrobenzoic acid);1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium is O=C(O)c1ccc([N+](=O)[O-])cc1.O=C(O)c1ccc([N+](=O)[O-])cc1.[O-][n+]1ccccc1-c1cccc[n+]1[O-].
What is the InChIKey of bis(4-nitrobenzoic acid);1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium?
The InChIKey is ZBBTUVVOSZSNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2.2C7H5NO4/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14;2*9-7(10)5-1-3-6(4-2-5)8(11)12/h1-8H;2*1-4H,(H,9,10).
What are the key properties of bis(4-nitrobenzoic acid);1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium?
bis(4-nitrobenzoic acid);1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium has a molecular weight of 522.43 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-nitrobenzoic acid);1-oxido-2-(1-oxidopyridin-1-ium-2-yl)pyridin-1-ium is sourced from PubChem (CID 139145691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).