3-methyliminoisoindol-1-one

C9H8N2O — CID 135696759

IUPAC3-methyliminoisoindol-1-one
SMILESC/N=C1\NC(=O)c2ccccc21
InChIInChI=1S/C9H8N2O/c1-10-8-6-4-2-3-5-7(6)9(12)11-8/h2-5H,1H3,(H,10,11,12)
InChIKeyRSFIHRYMTCYNGC-UHFFFAOYSA-N
MW160.18 g/mol
LogP0.81
Rot. Bonds

About 3-methyliminoisoindol-1-one

3-methyliminoisoindol-1-one (PubChem CID 135696759) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 3-methyliminoisoindol-1-one.

Molecular Properties

Compound Name3-methyliminoisoindol-1-one
PubChem CID135696759
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name3-methyliminoisoindol-1-one
SMILESC/N=C1\NC(=O)c2ccccc21
InChIInChI=1S/C9H8N2O/c1-10-8-6-4-2-3-5-7(6)9(12)11-8/h2-5H,1H3,(H,10,11,12)
InChIKeyRSFIHRYMTCYNGC-UHFFFAOYSA-N
XLogP0.81
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 50.81
H-Bond Donors ≤ 51
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-methyliminoisoindol-1-one?
The IUPAC name of 3-methyliminoisoindol-1-one (CID 135696759) is 3-methyliminoisoindol-1-one.
What is the SMILES notation for 3-methyliminoisoindol-1-one?
The canonical SMILES for 3-methyliminoisoindol-1-one is C/N=C1\NC(=O)c2ccccc21.
What is the InChIKey of 3-methyliminoisoindol-1-one?
The InChIKey is RSFIHRYMTCYNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c1-10-8-6-4-2-3-5-7(6)9(12)11-8/h2-5H,1H3,(H,10,11,12).
What are the key properties of 3-methyliminoisoindol-1-one?
3-methyliminoisoindol-1-one has a molecular weight of 160.18 g/mol, XLogP of 0.81, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyliminoisoindol-1-one is sourced from PubChem (CID 135696759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).