bis(3-nitrobenzoic acid);4-pyridin-4-ylpyridine

C24H18N4O8 — CID 139078391

IUPACbis(3-nitrobenzoic acid);4-pyridin-4-ylpyridine
SMILESO=C(O)c1cccc([N+](=O)[O-])c1.O=C(O)c1cccc([N+](=O)[O-])c1.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)5-2-1-3-6(4-5)8(11)12/h1-8H;2*1-4H,(H,9,10)
InChIKeyGIUKAESHPULCPZ-UHFFFAOYSA-N
MW490.43 g/mol
LogP4.73
Rot. Bonds5

About bis(3-nitrobenzoic acid);4-pyridin-4-ylpyridine

bis(3-nitrobenzoic acid);4-pyridin-4-ylpyridine (PubChem CID 139078391) has the molecular formula C24H18N4O8 and a molecular weight of 490.43 g/mol. Its IUPAC name is bis(3-nitrobenzoic acid);4-pyridin-4-ylpyridine.

Molecular Properties

Compound Namebis(3-nitrobenzoic acid);4-pyridin-4-ylpyridine
PubChem CID139078391
Molecular FormulaC24H18N4O8
Molecular Weight490.43 g/mol
Exact Mass490.11
IUPAC Namebis(3-nitrobenzoic acid);4-pyridin-4-ylpyridine
SMILESO=C(O)c1cccc([N+](=O)[O-])c1.O=C(O)c1cccc([N+](=O)[O-])c1.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)5-2-1-3-6(4-5)8(11)12/h1-8H;2*1-4H,(H,9,10)
InChIKeyGIUKAESHPULCPZ-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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Related Compounds

4-(8-(3-Nitrophenyl)-(1,7)naphthyridin-6-yl)benzoic acid
CID 9999276
3-[(3-Nitropyridin-4-yl)amino]benzoic acid
CID 2944992
(Z)-[Phenyl(pyridin-4-YL)methylidene]amino 2-nitrobenzoate
CID 5765522
1,2-Benzenedicarboxylic acid, 3-nitro-, compd. with pyridine (1:1)
CID 113229
3-[2-[(Z)-2-nitroethenyl]pyrrol-1-yl]benzoic acid
CID 1622899
3-[2-[(E)-2-nitroethenyl]pyrrol-1-yl]benzoic acid
CID 835173
N'-{[(3-nitrophenyl)carbonyl]oxy}pyridine-2-carboximidamide
CID 9567043
Methyl 4-[2-hydroxy-2-(4-pyridin-4-ylphenyl)ethyl]-3-nitrobenzoate
CID 145975410
2-[6-(4-Butylphenyl)-3-pyridinyl]-6-nitroquinoline-4-carboxylic acid
CID 167502258
2-[5-(4-Butylphenyl)-3-pyridinyl]-6-nitroquinoline-4-carboxylic acid
CID 167502283
[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-nitrobenzoate
CID 9660762
4,4'-([2,2'-Bipyridine]-4,4'-diyl)dibenzoic acid
CID 1515250

Frequently Asked Questions

What is the IUPAC name of bis(3-nitrobenzoic acid);4-pyridin-4-ylpyridine?
The IUPAC name of bis(3-nitrobenzoic acid);4-pyridin-4-ylpyridine (CID 139078391) is bis(3-nitrobenzoic acid);4-pyridin-4-ylpyridine.
What is the SMILES notation for bis(3-nitrobenzoic acid);4-pyridin-4-ylpyridine?
The canonical SMILES for bis(3-nitrobenzoic acid);4-pyridin-4-ylpyridine is O=C(O)c1cccc([N+](=O)[O-])c1.O=C(O)c1cccc([N+](=O)[O-])c1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of bis(3-nitrobenzoic acid);4-pyridin-4-ylpyridine?
The InChIKey is GIUKAESHPULCPZ-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)5-2-1-3-6(4-5)8(11)12/h1-8H;2*1-4H,(H,9,10).
What are the key properties of bis(3-nitrobenzoic acid);4-pyridin-4-ylpyridine?
bis(3-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(3-nitrobenzoic acid);4-pyridin-4-ylpyridine is sourced from PubChem (CID 139078391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).