3-iminoisoindol-1-one

C8H6N2O — CID 135742374

IUPAC3-iminoisoindol-1-one
SMILES[H]/N=C1\NC(=O)c2ccccc21
InChIInChI=1S/C8H6N2O/c9-7-5-3-1-2-4-6(5)8(11)10-7/h1-4H,(H2,9,10,11)
InChIKeyMMBYJYAFFGKUDC-UHFFFAOYSA-N
MW146.15 g/mol
LogP0.76
Rot. Bonds

About 3-iminoisoindol-1-one

3-iminoisoindol-1-one (PubChem CID 135742374) has the molecular formula C8H6N2O and a molecular weight of 146.15 g/mol. Its IUPAC name is 3-iminoisoindol-1-one.

Molecular Properties

Compound Name3-iminoisoindol-1-one
PubChem CID135742374
Molecular FormulaC8H6N2O
Molecular Weight146.15 g/mol
Exact Mass146.05
IUPAC Name3-iminoisoindol-1-one
SMILES[H]/N=C1\NC(=O)c2ccccc21
InChIInChI=1S/C8H6N2O/c9-7-5-3-1-2-4-6(5)8(11)10-7/h1-4H,(H2,9,10,11)
InChIKeyMMBYJYAFFGKUDC-UHFFFAOYSA-N
XLogP0.76
TPSA52.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.15
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iminoisoindol-1-one?
The IUPAC name of 3-iminoisoindol-1-one (CID 135742374) is 3-iminoisoindol-1-one.
What is the SMILES notation for 3-iminoisoindol-1-one?
The canonical SMILES for 3-iminoisoindol-1-one is [H]/N=C1\NC(=O)c2ccccc21.
What is the InChIKey of 3-iminoisoindol-1-one?
The InChIKey is MMBYJYAFFGKUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O/c9-7-5-3-1-2-4-6(5)8(11)10-7/h1-4H,(H2,9,10,11).
What are the key properties of 3-iminoisoindol-1-one?
3-iminoisoindol-1-one has a molecular weight of 146.15 g/mol, XLogP of 0.76, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iminoisoindol-1-one is sourced from PubChem (CID 135742374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).