4,7-epoxyisoindole-1,3-dione;hydrochloride

C8H4ClNO3 — CID 176888941

IUPAC4,7-epoxyisoindole-1,3-dione;hydrochloride
SMILESCl.O=C1NC(=O)c2c1c1ccc2o1
InChIInChI=1S/C8H3NO3.ClH/c10-7-5-3-1-2-4(12-3)6(5)8(11)9-7;/h1-2H,(H,9,10,11);1H
InChIKeyMBZNCHFMSPOERM-UHFFFAOYSA-N
MW197.58 g/mol
LogP1.18
Rot. Bonds

About 4,7-epoxyisoindole-1,3-dione;hydrochloride

4,7-epoxyisoindole-1,3-dione;hydrochloride (PubChem CID 176888941) has the molecular formula C8H4ClNO3 and a molecular weight of 197.58 g/mol. Its IUPAC name is 4,7-epoxyisoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name4,7-epoxyisoindole-1,3-dione;hydrochloride
PubChem CID176888941
Molecular FormulaC8H4ClNO3
Molecular Weight197.58 g/mol
Exact Mass196.99
IUPAC Name4,7-epoxyisoindole-1,3-dione;hydrochloride
SMILESCl.O=C1NC(=O)c2c1c1ccc2o1
InChIInChI=1S/C8H3NO3.ClH/c10-7-5-3-1-2-4(12-3)6(5)8(11)9-7;/h1-2H,(H,9,10,11);1H
InChIKeyMBZNCHFMSPOERM-UHFFFAOYSA-N
XLogP1.18
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.58
LogP ≤ 51.18
H-Bond Donors ≤ 51
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 4,7-epoxyisoindole-1,3-dione;hydrochloride?
The IUPAC name of 4,7-epoxyisoindole-1,3-dione;hydrochloride (CID 176888941) is 4,7-epoxyisoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 4,7-epoxyisoindole-1,3-dione;hydrochloride?
The canonical SMILES for 4,7-epoxyisoindole-1,3-dione;hydrochloride is Cl.O=C1NC(=O)c2c1c1ccc2o1.
What is the InChIKey of 4,7-epoxyisoindole-1,3-dione;hydrochloride?
The InChIKey is MBZNCHFMSPOERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3NO3.ClH/c10-7-5-3-1-2-4(12-3)6(5)8(11)9-7;/h1-2H,(H,9,10,11);1H.
What are the key properties of 4,7-epoxyisoindole-1,3-dione;hydrochloride?
4,7-epoxyisoindole-1,3-dione;hydrochloride has a molecular weight of 197.58 g/mol, XLogP of 1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-epoxyisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 176888941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).