5-nitro-2-(4-nitro-2-pyridinyl)isoindole-1,3-dione

C13H6N4O6 — CID 3823487

IUPAC5-nitro-2-(4-nitro-2-pyridinyl)isoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1cc([N+](=O)[O-])ccn1
InChIInChI=1S/C13H6N4O6/c18-12-9-2-1-7(16(20)21)5-10(9)13(19)15(12)11-6-8(17(22)23)3-4-14-11/h1-6H
InChIKeyHCWXSAZCNAWPOR-UHFFFAOYSA-N
MW314.21 g/mol
LogP1.70
Rot. Bonds3

About 5-nitro-2-(4-nitro-2-pyridinyl)isoindole-1,3-dione

5-nitro-2-(4-nitro-2-pyridinyl)isoindole-1,3-dione (PubChem CID 3823487) has the molecular formula C13H6N4O6 and a molecular weight of 314.21 g/mol. Its IUPAC name is 5-nitro-2-(4-nitro-2-pyridinyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-nitro-2-(4-nitro-2-pyridinyl)isoindole-1,3-dione
PubChem CID3823487
Molecular FormulaC13H6N4O6
Molecular Weight314.21 g/mol
Exact Mass314.03
IUPAC Name5-nitro-2-(4-nitro-2-pyridinyl)isoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1cc([N+](=O)[O-])ccn1
InChIInChI=1S/C13H6N4O6/c18-12-9-2-1-7(16(20)21)5-10(9)13(19)15(12)11-6-8(17(22)23)3-4-14-11/h1-6H
InChIKeyHCWXSAZCNAWPOR-UHFFFAOYSA-N
XLogP1.70
TPSA136.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-[2-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 19370940
5-(4-nitrophenoxy)-2-pyridin-2-ylisoindole-1,3-dione
CID 1117013
7-nitropyrazolo[1,5-b]isoindol-5-one
CID 102077190
2-(5-nitro-2-pyridinyl)-1,3-dioxoisoindole-5-carboxylate
CID 7123042
2-(4-ethylphenyl)-5-nitroisoindole-1,3-dione
CID 71321548
5-nitro-2-pyridin-2-ylbenzo[de]isoquinoline-1,3-dione
CID 762418
2-[3-(1,3-dioxo-2-phenylisoindol-5-yl)oxyphenyl]-5-nitroisoindole-1,3-dione
CID 1132321
2-(5-hydroxynaphthalen-1-yl)-5-nitroisoindole-1,3-dione
CID 101469375
2-(3,4-dimethoxyphenyl)-5-nitroisoindole-1,3-dione
CID 110168012
5-nitro-2-[4-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)phenyl]-diphenylmethyl]phenyl]isoindole-1,3-dione
CID 17018691
5-nitro-2-(4-propylphenyl)isoindole-1,3-dione
CID 67045729
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(4-nitro-2-pyridinyl)isoindole-1,3-dione?
The IUPAC name of 5-nitro-2-(4-nitro-2-pyridinyl)isoindole-1,3-dione (CID 3823487) is 5-nitro-2-(4-nitro-2-pyridinyl)isoindole-1,3-dione.
What is the SMILES notation for 5-nitro-2-(4-nitro-2-pyridinyl)isoindole-1,3-dione?
The canonical SMILES for 5-nitro-2-(4-nitro-2-pyridinyl)isoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1cc([N+](=O)[O-])ccn1.
What is the InChIKey of 5-nitro-2-(4-nitro-2-pyridinyl)isoindole-1,3-dione?
The InChIKey is HCWXSAZCNAWPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6N4O6/c18-12-9-2-1-7(16(20)21)5-10(9)13(19)15(12)11-6-8(17(22)23)3-4-14-11/h1-6H.
What are the key properties of 5-nitro-2-(4-nitro-2-pyridinyl)isoindole-1,3-dione?
5-nitro-2-(4-nitro-2-pyridinyl)isoindole-1,3-dione has a molecular weight of 314.21 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(4-nitro-2-pyridinyl)isoindole-1,3-dione is sourced from PubChem (CID 3823487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).