2-(5-chloro-2-pyridinyl)-5-nitroisoindole-1,3-dione

C13H6ClN3O4 — CID 764502

IUPAC2-(5-chloro-2-pyridinyl)-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(Cl)cn1
InChIInChI=1S/C13H6ClN3O4/c14-7-1-4-11(15-6-7)16-12(18)9-3-2-8(17(20)21)5-10(9)13(16)19/h1-6H
InChIKeyMZIDXSFYUWDXIU-UHFFFAOYSA-N
MW303.66 g/mol
LogP2.44
Rot. Bonds2

About 2-(5-chloro-2-pyridinyl)-5-nitroisoindole-1,3-dione

2-(5-chloro-2-pyridinyl)-5-nitroisoindole-1,3-dione (PubChem CID 764502) has the molecular formula C13H6ClN3O4 and a molecular weight of 303.66 g/mol. Its IUPAC name is 2-(5-chloro-2-pyridinyl)-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(5-chloro-2-pyridinyl)-5-nitroisoindole-1,3-dione
PubChem CID764502
Molecular FormulaC13H6ClN3O4
Molecular Weight303.66 g/mol
Exact Mass303.00
IUPAC Name2-(5-chloro-2-pyridinyl)-5-nitroisoindole-1,3-dione
SMILESO=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(Cl)cn1
InChIInChI=1S/C13H6ClN3O4/c14-7-1-4-11(15-6-7)16-12(18)9-3-2-8(17(20)21)5-10(9)13(16)19/h1-6H
InChIKeyMZIDXSFYUWDXIU-UHFFFAOYSA-N
XLogP2.44
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.66
LogP ≤ 52.44
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 2-(5-chloro-2-pyridinyl)-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-(5-chloro-2-pyridinyl)-5-nitroisoindole-1,3-dione (CID 764502) is 2-(5-chloro-2-pyridinyl)-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-(5-chloro-2-pyridinyl)-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-(5-chloro-2-pyridinyl)-5-nitroisoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1ccc(Cl)cn1.
What is the InChIKey of 2-(5-chloro-2-pyridinyl)-5-nitroisoindole-1,3-dione?
The InChIKey is MZIDXSFYUWDXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClN3O4/c14-7-1-4-11(15-6-7)16-12(18)9-3-2-8(17(20)21)5-10(9)13(16)19/h1-6H.
What are the key properties of 2-(5-chloro-2-pyridinyl)-5-nitroisoindole-1,3-dione?
2-(5-chloro-2-pyridinyl)-5-nitroisoindole-1,3-dione has a molecular weight of 303.66 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-pyridinyl)-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 764502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).