4-chloro-5-hydroxybenzo[e]isoindole-1,3-dione

C12H6ClNO3 — CID 69410118

IUPAC4-chloro-5-hydroxybenzo[e]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c1c(Cl)c(O)c1ccccc21
InChIInChI=1S/C12H6ClNO3/c13-9-8-7(11(16)14-12(8)17)5-3-1-2-4-6(5)10(9)15/h1-4,15H,(H,14,16,17)
InChIKeyHMIPIIGCLOQBNL-UHFFFAOYSA-N
MW247.64 g/mol
LogP2.08
Rot. Bonds

About 4-chloro-5-hydroxybenzo[e]isoindole-1,3-dione

4-chloro-5-hydroxybenzo[e]isoindole-1,3-dione (PubChem CID 69410118) has the molecular formula C12H6ClNO3 and a molecular weight of 247.64 g/mol. Its IUPAC name is 4-chloro-5-hydroxybenzo[e]isoindole-1,3-dione.

Molecular Properties

Compound Name4-chloro-5-hydroxybenzo[e]isoindole-1,3-dione
PubChem CID69410118
Molecular FormulaC12H6ClNO3
Molecular Weight247.64 g/mol
Exact Mass247.00
IUPAC Name4-chloro-5-hydroxybenzo[e]isoindole-1,3-dione
SMILESO=C1NC(=O)c2c1c(Cl)c(O)c1ccccc21
InChIInChI=1S/C12H6ClNO3/c13-9-8-7(11(16)14-12(8)17)5-3-1-2-4-6(5)10(9)15/h1-4,15H,(H,14,16,17)
InChIKeyHMIPIIGCLOQBNL-UHFFFAOYSA-N
XLogP2.08
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.64
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-hydroxybenzo[e]isoindole-1,3-dione?
The IUPAC name of 4-chloro-5-hydroxybenzo[e]isoindole-1,3-dione (CID 69410118) is 4-chloro-5-hydroxybenzo[e]isoindole-1,3-dione.
What is the SMILES notation for 4-chloro-5-hydroxybenzo[e]isoindole-1,3-dione?
The canonical SMILES for 4-chloro-5-hydroxybenzo[e]isoindole-1,3-dione is O=C1NC(=O)c2c1c(Cl)c(O)c1ccccc21.
What is the InChIKey of 4-chloro-5-hydroxybenzo[e]isoindole-1,3-dione?
The InChIKey is HMIPIIGCLOQBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClNO3/c13-9-8-7(11(16)14-12(8)17)5-3-1-2-4-6(5)10(9)15/h1-4,15H,(H,14,16,17).
What are the key properties of 4-chloro-5-hydroxybenzo[e]isoindole-1,3-dione?
4-chloro-5-hydroxybenzo[e]isoindole-1,3-dione has a molecular weight of 247.64 g/mol, XLogP of 2.08, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-hydroxybenzo[e]isoindole-1,3-dione is sourced from PubChem (CID 69410118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).