3,5-dinitrobenzoate;3,5-dinitrobenzoic acid;2-pyridin-1-ium-4-ylpyridine

C24H16N6O12 — CID 139058655

IUPAC3,5-dinitrobenzoate;3,5-dinitrobenzoic acid;2-pyridin-1-ium-4-ylpyridine
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.c1ccc(-c2cc[nH+]cc2)nc1
InChIInChI=1S/C10H8N2.2C7H4N2O6/c1-2-6-12-10(3-1)9-4-7-11-8-5-9;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)
InChIKeyZRBBQDNDASBMAX-UHFFFAOYSA-N
MW580.42 g/mol
LogP2.63
Rot. Bonds7

About 3,5-dinitrobenzoate;3,5-dinitrobenzoic acid;2-pyridin-1-ium-4-ylpyridine

3,5-dinitrobenzoate;3,5-dinitrobenzoic acid;2-pyridin-1-ium-4-ylpyridine (PubChem CID 139058655) has the molecular formula C24H16N6O12 and a molecular weight of 580.42 g/mol. Its IUPAC name is 3,5-dinitrobenzoate;3,5-dinitrobenzoic acid;2-pyridin-1-ium-4-ylpyridine.

Molecular Properties

Compound Name3,5-dinitrobenzoate;3,5-dinitrobenzoic acid;2-pyridin-1-ium-4-ylpyridine
PubChem CID139058655
Molecular FormulaC24H16N6O12
Molecular Weight580.42 g/mol
Exact Mass580.08
IUPAC Name3,5-dinitrobenzoate;3,5-dinitrobenzoic acid;2-pyridin-1-ium-4-ylpyridine
SMILESO=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.c1ccc(-c2cc[nH+]cc2)nc1
InChIInChI=1S/C10H8N2.2C7H4N2O6/c1-2-6-12-10(3-1)9-4-7-11-8-5-9;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)
InChIKeyZRBBQDNDASBMAX-UHFFFAOYSA-N
XLogP2.63
TPSA277.02 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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 3,5-dinitrobenzoate;3,5-dinitrobenzoic acid;2-pyridin-1-ium-4-ylpyridine?
The IUPAC name of 3,5-dinitrobenzoate;3,5-dinitrobenzoic acid;2-pyridin-1-ium-4-ylpyridine (CID 139058655) is 3,5-dinitrobenzoate;3,5-dinitrobenzoic acid;2-pyridin-1-ium-4-ylpyridine.
What is the SMILES notation for 3,5-dinitrobenzoate;3,5-dinitrobenzoic acid;2-pyridin-1-ium-4-ylpyridine?
The canonical SMILES for 3,5-dinitrobenzoate;3,5-dinitrobenzoic acid;2-pyridin-1-ium-4-ylpyridine is O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.O=C([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.c1ccc(-c2cc[nH+]cc2)nc1.
What is the InChIKey of 3,5-dinitrobenzoate;3,5-dinitrobenzoic acid;2-pyridin-1-ium-4-ylpyridine?
The InChIKey is ZRBBQDNDASBMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.2C7H4N2O6/c1-2-6-12-10(3-1)9-4-7-11-8-5-9;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).
What are the key properties of 3,5-dinitrobenzoate;3,5-dinitrobenzoic acid;2-pyridin-1-ium-4-ylpyridine?
3,5-dinitrobenzoate;3,5-dinitrobenzoic acid;2-pyridin-1-ium-4-ylpyridine has a molecular weight of 580.42 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitrobenzoate;3,5-dinitrobenzoic acid;2-pyridin-1-ium-4-ylpyridine is sourced from PubChem (CID 139058655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).