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

C14H9N3O4 — CID 11000528

IUPAC4-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1cccnc1
InChIInChI=1S/C14H9N3O4/c18-13-10-4-1-5-11(17(20)21)12(10)14(19)16(13)8-9-3-2-6-15-7-9/h1-7H,8H2
InChIKeyXVBVPXQEMMWLKI-UHFFFAOYSA-N
MW283.24 g/mol
LogP1.79
Rot. Bonds3

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

4-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione (PubChem CID 11000528) has the molecular formula C14H9N3O4 and a molecular weight of 283.24 g/mol. Its IUPAC name is 4-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
PubChem CID11000528
Molecular FormulaC14H9N3O4
Molecular Weight283.24 g/mol
Exact Mass283.06
IUPAC Name4-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1cccnc1
InChIInChI=1S/C14H9N3O4/c18-13-10-4-1-5-11(17(20)21)12(10)14(19)16(13)8-9-3-2-6-15-7-9/h1-7H,8H2
InChIKeyXVBVPXQEMMWLKI-UHFFFAOYSA-N
XLogP1.79
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 51.79
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-(2-pyridin-4-ylethyl)isoindole-1,3-dione
CID 25408450
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
formic acid;2-[(3-methylphenyl)methyl]-4-nitroisoindole-1,3-dione
CID 178053147
1-(pyridin-3-ylmethyl)benzo[cd]indol-2-one
CID 15023400
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
2-(anilinomethyl)-4-nitroisoindole-1,3-dione
CID 554533
2-(2,3-dihydroxypropyl)-4-nitroisoindole-1,3-dione
CID 78912076
4-nitro-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]isoindole-1,3-dione
CID 30556121
2-[(2-chloro-4-fluorophenyl)methyl]-4-nitroisoindole-1,3-dione
CID 2460910
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
2-(3-amino-2-hydroxypropyl)-4-nitroisoindole-1,3-dione
CID 18070718
2-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-4-nitroisoindole-1,3-dione
CID 35498151

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 4-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione (CID 11000528) is 4-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 4-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 4-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1Cc1cccnc1.
What is the InChIKey of 4-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione?
The InChIKey is XVBVPXQEMMWLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4/c18-13-10-4-1-5-11(17(20)21)12(10)14(19)16(13)8-9-3-2-6-15-7-9/h1-7H,8H2.
What are the key properties of 4-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione?
4-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione has a molecular weight of 283.24 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 11000528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).