2,7a-dichloro-3aH-isoindole-1,3-dione

C8H5Cl2NO2 — CID 139713345

IUPAC2,7a-dichloro-3aH-isoindole-1,3-dione
SMILESO=C1C2C=CC=CC2(Cl)C(=O)N1Cl
InChIInChI=1S/C8H5Cl2NO2/c9-8-4-2-1-3-5(8)6(12)11(10)7(8)13/h1-5H
InChIKeyWGIWVSHAZOZQGQ-UHFFFAOYSA-N
MW218.04 g/mol
LogP1.23
Rot. Bonds

About 2,7a-dichloro-3aH-isoindole-1,3-dione

2,7a-dichloro-3aH-isoindole-1,3-dione (PubChem CID 139713345) has the molecular formula C8H5Cl2NO2 and a molecular weight of 218.04 g/mol. Its IUPAC name is 2,7a-dichloro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name2,7a-dichloro-3aH-isoindole-1,3-dione
PubChem CID139713345
Molecular FormulaC8H5Cl2NO2
Molecular Weight218.04 g/mol
Exact Mass216.97
IUPAC Name2,7a-dichloro-3aH-isoindole-1,3-dione
SMILESO=C1C2C=CC=CC2(Cl)C(=O)N1Cl
InChIInChI=1S/C8H5Cl2NO2/c9-8-4-2-1-3-5(8)6(12)11(10)7(8)13/h1-5H
InChIKeyWGIWVSHAZOZQGQ-UHFFFAOYSA-N
XLogP1.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.04
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,7a-dichloro-3aH-isoindole-1,3-dione?
The IUPAC name of 2,7a-dichloro-3aH-isoindole-1,3-dione (CID 139713345) is 2,7a-dichloro-3aH-isoindole-1,3-dione.
What is the SMILES notation for 2,7a-dichloro-3aH-isoindole-1,3-dione?
The canonical SMILES for 2,7a-dichloro-3aH-isoindole-1,3-dione is O=C1C2C=CC=CC2(Cl)C(=O)N1Cl.
What is the InChIKey of 2,7a-dichloro-3aH-isoindole-1,3-dione?
The InChIKey is WGIWVSHAZOZQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO2/c9-8-4-2-1-3-5(8)6(12)11(10)7(8)13/h1-5H.
What are the key properties of 2,7a-dichloro-3aH-isoindole-1,3-dione?
2,7a-dichloro-3aH-isoindole-1,3-dione has a molecular weight of 218.04 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7a-dichloro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 139713345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).