2-(1H-pyrrol-3-yl)isoindole-1,3-dione;hydrochloride

C12H9ClN2O2 — CID 67704289

IUPAC2-(1H-pyrrol-3-yl)isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1c1cc[nH]c1
InChIInChI=1S/C12H8N2O2.ClH/c15-11-9-3-1-2-4-10(9)12(16)14(11)8-5-6-13-7-8;/h1-7,13H;1H
InChIKeyNDLCYTBMKJLVPP-UHFFFAOYSA-N
MW248.67 g/mol
LogP2.24
Rot. Bonds1

About 2-(1H-pyrrol-3-yl)isoindole-1,3-dione;hydrochloride

2-(1H-pyrrol-3-yl)isoindole-1,3-dione;hydrochloride (PubChem CID 67704289) has the molecular formula C12H9ClN2O2 and a molecular weight of 248.67 g/mol. Its IUPAC name is 2-(1H-pyrrol-3-yl)isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-(1H-pyrrol-3-yl)isoindole-1,3-dione;hydrochloride
PubChem CID67704289
Molecular FormulaC12H9ClN2O2
Molecular Weight248.67 g/mol
Exact Mass248.04
IUPAC Name2-(1H-pyrrol-3-yl)isoindole-1,3-dione;hydrochloride
SMILESCl.O=C1c2ccccc2C(=O)N1c1cc[nH]c1
InChIInChI=1S/C12H8N2O2.ClH/c15-11-9-3-1-2-4-10(9)12(16)14(11)8-5-6-13-7-8;/h1-7,13H;1H
InChIKeyNDLCYTBMKJLVPP-UHFFFAOYSA-N
XLogP2.24
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.67
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-pyrrol-3-yl)isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-(1H-pyrrol-3-yl)isoindole-1,3-dione;hydrochloride (CID 67704289) is 2-(1H-pyrrol-3-yl)isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-(1H-pyrrol-3-yl)isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-(1H-pyrrol-3-yl)isoindole-1,3-dione;hydrochloride is Cl.O=C1c2ccccc2C(=O)N1c1cc[nH]c1.
What is the InChIKey of 2-(1H-pyrrol-3-yl)isoindole-1,3-dione;hydrochloride?
The InChIKey is NDLCYTBMKJLVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O2.ClH/c15-11-9-3-1-2-4-10(9)12(16)14(11)8-5-6-13-7-8;/h1-7,13H;1H.
What are the key properties of 2-(1H-pyrrol-3-yl)isoindole-1,3-dione;hydrochloride?
2-(1H-pyrrol-3-yl)isoindole-1,3-dione;hydrochloride has a molecular weight of 248.67 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-pyrrol-3-yl)isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 67704289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).