3-carboxy-5-nitrobenzoate;5-nitrobenzene-1,3-dicarboxylic acid;2-pyridin-1-ium-2-ylpyridine;dihydrate

C26H22N4O14 — CID 139067418

IUPAC3-carboxy-5-nitrobenzoate;5-nitrobenzene-1,3-dicarboxylic acid;2-pyridin-1-ium-2-ylpyridine;dihydrate
SMILESO.O.O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1.O=C([O-])c1cc(C(=O)O)cc([N+](=O)[O-])c1.c1ccc(-c2cccc[nH+]2)nc1
InChIInChI=1S/C10H8N2.2C8H5NO6.2H2O/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;/h1-8H;2*1-3H,(H,10,11)(H,12,13);2*1H2
InChIKeyPJKAIVYLGHCUHW-UHFFFAOYSA-N
MW614.48 g/mol
LogP0.56
Rot. Bonds7

About 3-carboxy-5-nitrobenzoate;5-nitrobenzene-1,3-dicarboxylic acid;2-pyridin-1-ium-2-ylpyridine;dihydrate

3-carboxy-5-nitrobenzoate;5-nitrobenzene-1,3-dicarboxylic acid;2-pyridin-1-ium-2-ylpyridine;dihydrate (PubChem CID 139067418) has the molecular formula C26H22N4O14 and a molecular weight of 614.48 g/mol. Its IUPAC name is 3-carboxy-5-nitrobenzoate;5-nitrobenzene-1,3-dicarboxylic acid;2-pyridin-1-ium-2-ylpyridine;dihydrate.

Molecular Properties

Compound Name3-carboxy-5-nitrobenzoate;5-nitrobenzene-1,3-dicarboxylic acid;2-pyridin-1-ium-2-ylpyridine;dihydrate
PubChem CID139067418
Molecular FormulaC26H22N4O14
Molecular Weight614.48 g/mol
Exact Mass614.11
IUPAC Name3-carboxy-5-nitrobenzoate;5-nitrobenzene-1,3-dicarboxylic acid;2-pyridin-1-ium-2-ylpyridine;dihydrate
SMILESO.O.O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1.O=C([O-])c1cc(C(=O)O)cc([N+](=O)[O-])c1.c1ccc(-c2cccc[nH+]2)nc1
InChIInChI=1S/C10H8N2.2C8H5NO6.2H2O/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;/h1-8H;2*1-3H,(H,10,11)(H,12,13);2*1H2
InChIKeyPJKAIVYLGHCUHW-UHFFFAOYSA-N
XLogP0.56
TPSA328.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.48
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 3-carboxy-5-nitrobenzoate;5-nitrobenzene-1,3-dicarboxylic acid;2-pyridin-1-ium-2-ylpyridine;dihydrate?
The IUPAC name of 3-carboxy-5-nitrobenzoate;5-nitrobenzene-1,3-dicarboxylic acid;2-pyridin-1-ium-2-ylpyridine;dihydrate (CID 139067418) is 3-carboxy-5-nitrobenzoate;5-nitrobenzene-1,3-dicarboxylic acid;2-pyridin-1-ium-2-ylpyridine;dihydrate.
What is the SMILES notation for 3-carboxy-5-nitrobenzoate;5-nitrobenzene-1,3-dicarboxylic acid;2-pyridin-1-ium-2-ylpyridine;dihydrate?
The canonical SMILES for 3-carboxy-5-nitrobenzoate;5-nitrobenzene-1,3-dicarboxylic acid;2-pyridin-1-ium-2-ylpyridine;dihydrate is O.O.O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1.O=C([O-])c1cc(C(=O)O)cc([N+](=O)[O-])c1.c1ccc(-c2cccc[nH+]2)nc1.
What is the InChIKey of 3-carboxy-5-nitrobenzoate;5-nitrobenzene-1,3-dicarboxylic acid;2-pyridin-1-ium-2-ylpyridine;dihydrate?
The InChIKey is PJKAIVYLGHCUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.2C8H5NO6.2H2O/c1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15;;/h1-8H;2*1-3H,(H,10,11)(H,12,13);2*1H2.
What are the key properties of 3-carboxy-5-nitrobenzoate;5-nitrobenzene-1,3-dicarboxylic acid;2-pyridin-1-ium-2-ylpyridine;dihydrate?
3-carboxy-5-nitrobenzoate;5-nitrobenzene-1,3-dicarboxylic acid;2-pyridin-1-ium-2-ylpyridine;dihydrate has a molecular weight of 614.48 g/mol, XLogP of 0.56, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-5-nitrobenzoate;5-nitrobenzene-1,3-dicarboxylic acid;2-pyridin-1-ium-2-ylpyridine;dihydrate is sourced from PubChem (CID 139067418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).