4-amino-2-methylisoindole-1,3-dione

C9H8N2O2 — CID 600596

IUPAC4-amino-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C9H8N2O2/c1-11-8(12)5-3-2-4-6(10)7(5)9(11)13/h2-4H,10H2,1H3
InChIKeyMQJSMQLGNZNTFD-UHFFFAOYSA-N
MW176.18 g/mol
LogP0.49
Rot. Bonds

About 4-amino-2-methylisoindole-1,3-dione

4-amino-2-methylisoindole-1,3-dione (PubChem CID 600596) has the molecular formula C9H8N2O2 and a molecular weight of 176.18 g/mol. Its IUPAC name is 4-amino-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-methylisoindole-1,3-dione
PubChem CID600596
Molecular FormulaC9H8N2O2
Molecular Weight176.18 g/mol
Exact Mass176.06
IUPAC Name4-amino-2-methylisoindole-1,3-dione
SMILESCN1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C9H8N2O2/c1-11-8(12)5-3-2-4-6(10)7(5)9(11)13/h2-4H,10H2,1H3
InChIKeyMQJSMQLGNZNTFD-UHFFFAOYSA-N
XLogP0.49
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.18
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-methylisoindole-1,3-dione?
The IUPAC name of 4-amino-2-methylisoindole-1,3-dione (CID 600596) is 4-amino-2-methylisoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-methylisoindole-1,3-dione?
The canonical SMILES for 4-amino-2-methylisoindole-1,3-dione is CN1C(=O)c2cccc(N)c2C1=O.
What is the InChIKey of 4-amino-2-methylisoindole-1,3-dione?
The InChIKey is MQJSMQLGNZNTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-11-8(12)5-3-2-4-6(10)7(5)9(11)13/h2-4H,10H2,1H3.
What are the key properties of 4-amino-2-methylisoindole-1,3-dione?
4-amino-2-methylisoindole-1,3-dione has a molecular weight of 176.18 g/mol, XLogP of 0.49, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-methylisoindole-1,3-dione is sourced from PubChem (CID 600596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).