4-imino-5H-isoindole-1,3-dione;hydrochloride

C8H7ClN2O2 — CID 70353345

IUPAC4-imino-5H-isoindole-1,3-dione;hydrochloride
SMILESCl.[H]/N=C1\CC=CC2=C1C(=O)NC2=O
InChIInChI=1S/C8H6N2O2.ClH/c9-5-3-1-2-4-6(5)8(12)10-7(4)11;/h1-2,9H,3H2,(H,10,11,12);1H/b9-5+;
InChIKeyPPRPKFVCKWQDRA-SZKNIZGXSA-N
MW198.61 g/mol
LogP0.34
Rot. Bonds

About 4-imino-5H-isoindole-1,3-dione;hydrochloride

4-imino-5H-isoindole-1,3-dione;hydrochloride (PubChem CID 70353345) has the molecular formula C8H7ClN2O2 and a molecular weight of 198.61 g/mol. Its IUPAC name is 4-imino-5H-isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name4-imino-5H-isoindole-1,3-dione;hydrochloride
PubChem CID70353345
Molecular FormulaC8H7ClN2O2
Molecular Weight198.61 g/mol
Exact Mass198.02
IUPAC Name4-imino-5H-isoindole-1,3-dione;hydrochloride
SMILESCl.[H]/N=C1\CC=CC2=C1C(=O)NC2=O
InChIInChI=1S/C8H6N2O2.ClH/c9-5-3-1-2-4-6(5)8(12)10-7(4)11;/h1-2,9H,3H2,(H,10,11,12);1H/b9-5+;
InChIKeyPPRPKFVCKWQDRA-SZKNIZGXSA-N
XLogP0.34
TPSA70.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.61
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-imino-5H-isoindole-1,3-dione;hydrochloride?
The IUPAC name of 4-imino-5H-isoindole-1,3-dione;hydrochloride (CID 70353345) is 4-imino-5H-isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 4-imino-5H-isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 4-imino-5H-isoindole-1,3-dione;hydrochloride is Cl.[H]/N=C1\CC=CC2=C1C(=O)NC2=O.
What is the InChIKey of 4-imino-5H-isoindole-1,3-dione;hydrochloride?
The InChIKey is PPRPKFVCKWQDRA-SZKNIZGXSA-N. The full InChI is InChI=1S/C8H6N2O2.ClH/c9-5-3-1-2-4-6(5)8(12)10-7(4)11;/h1-2,9H,3H2,(H,10,11,12);1H/b9-5+;.
What are the key properties of 4-imino-5H-isoindole-1,3-dione;hydrochloride?
4-imino-5H-isoindole-1,3-dione;hydrochloride has a molecular weight of 198.61 g/mol, XLogP of 0.34, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-5H-isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 70353345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).