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

C8H6N2O2 — CID 70353346

IUPAC4-imino-5H-isoindole-1,3-dione
SMILES[H]/N=C1\CC=CC2=C1C(=O)NC2=O
InChIInChI=1S/C8H6N2O2/c9-5-3-1-2-4-6(5)8(12)10-7(4)11/h1-2,9H,3H2,(H,10,11,12)/b9-5+
InChIKeyPBVPBKUWXAIZKQ-WEVVVXLNSA-N
MW162.15 g/mol
LogP-0.08
Rot. Bonds

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

4-imino-5H-isoindole-1,3-dione (PubChem CID 70353346) has the molecular formula C8H6N2O2 and a molecular weight of 162.15 g/mol. Its IUPAC name is 4-imino-5H-isoindole-1,3-dione.

Molecular Properties

Compound Name4-imino-5H-isoindole-1,3-dione
PubChem CID70353346
Molecular FormulaC8H6N2O2
Molecular Weight162.15 g/mol
Exact Mass162.04
IUPAC Name4-imino-5H-isoindole-1,3-dione
SMILES[H]/N=C1\CC=CC2=C1C(=O)NC2=O
InChIInChI=1S/C8H6N2O2/c9-5-3-1-2-4-6(5)8(12)10-7(4)11/h1-2,9H,3H2,(H,10,11,12)/b9-5+
InChIKeyPBVPBKUWXAIZKQ-WEVVVXLNSA-N
XLogP-0.08
TPSA70.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 5-0.08
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?
The IUPAC name of 4-imino-5H-isoindole-1,3-dione (CID 70353346) is 4-imino-5H-isoindole-1,3-dione.
What is the SMILES notation for 4-imino-5H-isoindole-1,3-dione?
The canonical SMILES for 4-imino-5H-isoindole-1,3-dione is [H]/N=C1\CC=CC2=C1C(=O)NC2=O.
What is the InChIKey of 4-imino-5H-isoindole-1,3-dione?
The InChIKey is PBVPBKUWXAIZKQ-WEVVVXLNSA-N. The full InChI is InChI=1S/C8H6N2O2/c9-5-3-1-2-4-6(5)8(12)10-7(4)11/h1-2,9H,3H2,(H,10,11,12)/b9-5+.
What are the key properties of 4-imino-5H-isoindole-1,3-dione?
4-imino-5H-isoindole-1,3-dione has a molecular weight of 162.15 g/mol, XLogP of -0.08, 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 is sourced from PubChem (CID 70353346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).