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

C13H7N3O4 — CID 839399

IUPAC2-(4-nitro-2-pyridinyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc([N+](=O)[O-])ccn1
InChIInChI=1S/C13H7N3O4/c17-12-9-3-1-2-4-10(9)13(18)15(12)11-7-8(16(19)20)5-6-14-11/h1-7H
InChIKeyDJRIHOHHHKLNRT-UHFFFAOYSA-N
MW269.22 g/mol
LogP1.79
Rot. Bonds2

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

2-(4-nitro-2-pyridinyl)isoindole-1,3-dione (PubChem CID 839399) has the molecular formula C13H7N3O4 and a molecular weight of 269.22 g/mol. Its IUPAC name is 2-(4-nitro-2-pyridinyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-nitro-2-pyridinyl)isoindole-1,3-dione
PubChem CID839399
Molecular FormulaC13H7N3O4
Molecular Weight269.22 g/mol
Exact Mass269.04
IUPAC Name2-(4-nitro-2-pyridinyl)isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cc([N+](=O)[O-])ccn1
InChIInChI=1S/C13H7N3O4/c17-12-9-3-1-2-4-10(9)13(18)15(12)11-7-8(16(19)20)5-6-14-11/h1-7H
InChIKeyDJRIHOHHHKLNRT-UHFFFAOYSA-N
XLogP1.79
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
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-Methyl-2-phthalimidopyridine
CID 10999049
2-(Pyrimidin-2-yl)isoindoline-1,3-dione
CID 660266
5-Nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
CID 869878
5-Nitro-2-(5-nitropyridin-2-yl)isoindole-1,3-dione
CID 2832509
2-(1,3-dioxoisoindol-2-yl)-N-(4-methylpyridin-2-yl)propanamide
CID 2878113
2-Nitro-4b,9,10-triaza-benzo[b]fluorene-5,11-dione
CID 505777
2-(5-chloropyridin-2-yl)-5-nitro-1H-isoindole-1,3(2H)-dione
CID 764502
N-(5-Chloro-2-pyridyl)phthalimide
CID 554989
Diarylurea deriv. 14c
CID 5330599
4-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(3-methyl-pyridin-2-yl)-butyramide
CID 649072
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-pyridin-2-yl-propionamide
CID 653111
2-{2-[4-oxo-3-(pyridin-2-yl)-3,4-dihydroquinazolin-2-yl]ethyl}-1H-isoindole-1,3(2H)-dione
CID 1366110

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitro-2-pyridinyl)isoindole-1,3-dione?
The IUPAC name of 2-(4-nitro-2-pyridinyl)isoindole-1,3-dione (CID 839399) is 2-(4-nitro-2-pyridinyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(4-nitro-2-pyridinyl)isoindole-1,3-dione?
The canonical SMILES for 2-(4-nitro-2-pyridinyl)isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cc([N+](=O)[O-])ccn1.
What is the InChIKey of 2-(4-nitro-2-pyridinyl)isoindole-1,3-dione?
The InChIKey is DJRIHOHHHKLNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7N3O4/c17-12-9-3-1-2-4-10(9)13(18)15(12)11-7-8(16(19)20)5-6-14-11/h1-7H.
What are the key properties of 2-(4-nitro-2-pyridinyl)isoindole-1,3-dione?
2-(4-nitro-2-pyridinyl)isoindole-1,3-dione has a molecular weight of 269.22 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitro-2-pyridinyl)isoindole-1,3-dione is sourced from PubChem (CID 839399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).