bis(2-nitrobenzoic acid);4-pyridin-4-ylpyridine

C24H18N4O8 — CID 86230699

IUPACbis(2-nitrobenzoic acid);4-pyridin-4-ylpyridine
SMILESO=C(O)c1ccccc1[N+](=O)[O-].O=C(O)c1ccccc1[N+](=O)[O-].c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.2C7H5NO4/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*9-7(10)5-3-1-2-4-6(5)8(11)12/h1-8H;2*1-4H,(H,9,10)
InChIKeyBECXGWCNOHZJLT-UHFFFAOYSA-N
MW490.43 g/mol
LogP4.73
Rot. Bonds5

About bis(2-nitrobenzoic acid);4-pyridin-4-ylpyridine

bis(2-nitrobenzoic acid);4-pyridin-4-ylpyridine (PubChem CID 86230699) has the molecular formula C24H18N4O8 and a molecular weight of 490.43 g/mol. Its IUPAC name is bis(2-nitrobenzoic acid);4-pyridin-4-ylpyridine.

Molecular Properties

Compound Namebis(2-nitrobenzoic acid);4-pyridin-4-ylpyridine
PubChem CID86230699
Molecular FormulaC24H18N4O8
Molecular Weight490.43 g/mol
Exact Mass490.11
IUPAC Namebis(2-nitrobenzoic acid);4-pyridin-4-ylpyridine
SMILESO=C(O)c1ccccc1[N+](=O)[O-].O=C(O)c1ccccc1[N+](=O)[O-].c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C10H8N2.2C7H5NO4/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*9-7(10)5-3-1-2-4-6(5)8(11)12/h1-8H;2*1-4H,(H,9,10)
InChIKeyBECXGWCNOHZJLT-UHFFFAOYSA-N
XLogP4.73
TPSA186.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 bis(2-nitrobenzoic acid);4-pyridin-4-ylpyridine?
The IUPAC name of bis(2-nitrobenzoic acid);4-pyridin-4-ylpyridine (CID 86230699) is bis(2-nitrobenzoic acid);4-pyridin-4-ylpyridine.
What is the SMILES notation for bis(2-nitrobenzoic acid);4-pyridin-4-ylpyridine?
The canonical SMILES for bis(2-nitrobenzoic acid);4-pyridin-4-ylpyridine is O=C(O)c1ccccc1[N+](=O)[O-].O=C(O)c1ccccc1[N+](=O)[O-].c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(2-nitrobenzoic acid);4-pyridin-4-ylpyridine?
The InChIKey is BECXGWCNOHZJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.2C7H5NO4/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;2*9-7(10)5-3-1-2-4-6(5)8(11)12/h1-8H;2*1-4H,(H,9,10).
What are the key properties of bis(2-nitrobenzoic acid);4-pyridin-4-ylpyridine?
bis(2-nitrobenzoic acid);4-pyridin-4-ylpyridine has a molecular weight of 490.43 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-nitrobenzoic acid);4-pyridin-4-ylpyridine is sourced from PubChem (CID 86230699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).