4-nitro-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione

C15H11N3O4 — CID 25408450

IUPAC4-nitro-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1CCc1ccncc1
InChIInChI=1S/C15H11N3O4/c19-14-11-2-1-3-12(18(21)22)13(11)15(20)17(14)9-6-10-4-7-16-8-5-10/h1-5,7-8H,6,9H2
InChIKeyRSHBICTWZYMAJQ-UHFFFAOYSA-N
MW297.27 g/mol
LogP1.83
Rot. Bonds4

About 4-nitro-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione

4-nitro-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione (PubChem CID 25408450) has the molecular formula C15H11N3O4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 4-nitro-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-nitro-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione
PubChem CID25408450
Molecular FormulaC15H11N3O4
Molecular Weight297.27 g/mol
Exact Mass297.07
IUPAC Name4-nitro-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1CCc1ccncc1
InChIInChI=1S/C15H11N3O4/c19-14-11-2-1-3-12(18(21)22)13(11)15(20)17(14)9-6-10-4-7-16-8-5-10/h1-5,7-8H,6,9H2
InChIKeyRSHBICTWZYMAJQ-UHFFFAOYSA-N
XLogP1.83
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
4-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
CID 11000528
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576
2-[2-(4-fluorophenoxy)ethyl]-4-nitroisoindole-1,3-dione
CID 7233405
2-[2-(4-fluorophenyl)sulfanylethyl]-4-nitroisoindole-1,3-dione
CID 112775407
2-(anilinomethyl)-4-nitroisoindole-1,3-dione
CID 554533
2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione
CID 78912076
2-[2-(3,5-dimethylphenoxy)ethyl]-4-nitroisoindole-1,3-dione
CID 18171186
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182
(1,3-dioxoisoindol-2-yl)methyl 3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoate
CID 3882456

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione?
The IUPAC name of 4-nitro-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione (CID 25408450) is 4-nitro-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione.
What is the SMILES notation for 4-nitro-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione?
The canonical SMILES for 4-nitro-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CCc1ccncc1.
What is the InChIKey of 4-nitro-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione?
The InChIKey is RSHBICTWZYMAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O4/c19-14-11-2-1-3-12(18(21)22)13(11)15(20)17(14)9-6-10-4-7-16-8-5-10/h1-5,7-8H,6,9H2.
What are the key properties of 4-nitro-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione?
4-nitro-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione has a molecular weight of 297.27 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(2-pyridin-4-ylethyl)isoindole-1,3-dione is sourced from PubChem (CID 25408450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).