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

C14H9N3O4 — CID 869878

IUPAC5-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1Cc1cccnc1
InChIInChI=1S/C14H9N3O4/c18-13-11-4-3-10(17(20)21)6-12(11)14(19)16(13)8-9-2-1-5-15-7-9/h1-7H,8H2
InChIKeyGAUNFWFOWZDLPI-UHFFFAOYSA-N
MW283.24 g/mol
LogP1.79
Rot. Bonds3

About 5-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione

5-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione (PubChem CID 869878) has the molecular formula C14H9N3O4 and a molecular weight of 283.24 g/mol. Its IUPAC name is 5-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
PubChem CID869878
Molecular FormulaC14H9N3O4
Molecular Weight283.24 g/mol
Exact Mass283.06
IUPAC Name5-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1Cc1cccnc1
InChIInChI=1S/C14H9N3O4/c18-13-11-4-3-10(17(20)21)6-12(11)14(19)16(13)8-9-2-1-5-15-7-9/h1-7H,8H2
InChIKeyGAUNFWFOWZDLPI-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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 5-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione (CID 869878) is 5-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 5-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1Cc1cccnc1.
What is the InChIKey of 5-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione?
The InChIKey is GAUNFWFOWZDLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O4/c18-13-11-4-3-10(17(20)21)6-12(11)14(19)16(13)8-9-2-1-5-15-7-9/h1-7H,8H2.
What are the key properties of 5-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione?
5-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 5-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 869878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).