5-amino-6-chloroisoindole-1,3-dione

C8H5ClN2O2 — CID 2800820

IUPAC5-amino-6-chloroisoindole-1,3-dione
SMILESNc1cc2c(cc1Cl)C(=O)NC2=O
InChIInChI=1S/C8H5ClN2O2/c9-5-1-3-4(2-6(5)10)8(13)11-7(3)12/h1-2H,10H2,(H,11,12,13)
InChIKeyIQKKTRRHCGJXKQ-UHFFFAOYSA-N
MW196.59 g/mol
LogP0.81
Rot. Bonds

About 5-amino-6-chloroisoindole-1,3-dione

5-amino-6-chloroisoindole-1,3-dione (PubChem CID 2800820) has the molecular formula C8H5ClN2O2 and a molecular weight of 196.59 g/mol. Its IUPAC name is 5-amino-6-chloroisoindole-1,3-dione.

Molecular Properties

Compound Name5-amino-6-chloroisoindole-1,3-dione
PubChem CID2800820
Molecular FormulaC8H5ClN2O2
Molecular Weight196.59 g/mol
Exact Mass196.00
IUPAC Name5-amino-6-chloroisoindole-1,3-dione
SMILESNc1cc2c(cc1Cl)C(=O)NC2=O
InChIInChI=1S/C8H5ClN2O2/c9-5-1-3-4(2-6(5)10)8(13)11-7(3)12/h1-2H,10H2,(H,11,12,13)
InChIKeyIQKKTRRHCGJXKQ-UHFFFAOYSA-N
XLogP0.81
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.59
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-chloroisoindole-1,3-dione?
The IUPAC name of 5-amino-6-chloroisoindole-1,3-dione (CID 2800820) is 5-amino-6-chloroisoindole-1,3-dione.
What is the SMILES notation for 5-amino-6-chloroisoindole-1,3-dione?
The canonical SMILES for 5-amino-6-chloroisoindole-1,3-dione is Nc1cc2c(cc1Cl)C(=O)NC2=O.
What is the InChIKey of 5-amino-6-chloroisoindole-1,3-dione?
The InChIKey is IQKKTRRHCGJXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O2/c9-5-1-3-4(2-6(5)10)8(13)11-7(3)12/h1-2H,10H2,(H,11,12,13).
What are the key properties of 5-amino-6-chloroisoindole-1,3-dione?
5-amino-6-chloroisoindole-1,3-dione has a molecular weight of 196.59 g/mol, XLogP of 0.81, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-chloroisoindole-1,3-dione is sourced from PubChem (CID 2800820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).