2-chloroisoindole-1,3-dione

C8H4ClNO2 — CID 18997

IUPAC2-chloroisoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cl
InChIInChI=1S/C8H4ClNO2/c9-10-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H
InChIKeyWDRFYIPWHMGQPN-UHFFFAOYSA-N
MW181.58 g/mol
LogP1.44
Rot. Bonds

About 2-chloroisoindole-1,3-dione

2-chloroisoindole-1,3-dione (PubChem CID 18997) has the molecular formula C8H4ClNO2 and a molecular weight of 181.58 g/mol. Its IUPAC name is 2-chloroisoindole-1,3-dione.

Molecular Properties

Compound Name2-chloroisoindole-1,3-dione
PubChem CID18997
Molecular FormulaC8H4ClNO2
Molecular Weight181.58 g/mol
Exact Mass180.99
IUPAC Name2-chloroisoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cl
InChIInChI=1S/C8H4ClNO2/c9-10-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H
InChIKeyWDRFYIPWHMGQPN-UHFFFAOYSA-N
XLogP1.44
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.58
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-chloroisoindole-1,3-dione?
The IUPAC name of 2-chloroisoindole-1,3-dione (CID 18997) is 2-chloroisoindole-1,3-dione.
What is the SMILES notation for 2-chloroisoindole-1,3-dione?
The canonical SMILES for 2-chloroisoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cl.
What is the InChIKey of 2-chloroisoindole-1,3-dione?
The InChIKey is WDRFYIPWHMGQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO2/c9-10-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H.
What are the key properties of 2-chloroisoindole-1,3-dione?
2-chloroisoindole-1,3-dione has a molecular weight of 181.58 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroisoindole-1,3-dione is sourced from PubChem (CID 18997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).