1-methyl-4,5-dihydroindole-2,3-dione

C9H9NO2 — CID 143839025

IUPAC1-methyl-4,5-dihydroindole-2,3-dione
SMILESCN1C(=O)C(=O)C2=C1C=CCC2
InChIInChI=1S/C9H9NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h3,5H,2,4H2,1H3
InChIKeyAHIVFCWLJWSJCR-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.63
Rot. Bonds

About 1-methyl-4,5-dihydroindole-2,3-dione

1-methyl-4,5-dihydroindole-2,3-dione (PubChem CID 143839025) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 1-methyl-4,5-dihydroindole-2,3-dione.

Molecular Properties

Compound Name1-methyl-4,5-dihydroindole-2,3-dione
PubChem CID143839025
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name1-methyl-4,5-dihydroindole-2,3-dione
SMILESCN1C(=O)C(=O)C2=C1C=CCC2
InChIInChI=1S/C9H9NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h3,5H,2,4H2,1H3
InChIKeyAHIVFCWLJWSJCR-UHFFFAOYSA-N
XLogP0.63
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4,5-dihydroindole-2,3-dione?
The IUPAC name of 1-methyl-4,5-dihydroindole-2,3-dione (CID 143839025) is 1-methyl-4,5-dihydroindole-2,3-dione.
What is the SMILES notation for 1-methyl-4,5-dihydroindole-2,3-dione?
The canonical SMILES for 1-methyl-4,5-dihydroindole-2,3-dione is CN1C(=O)C(=O)C2=C1C=CCC2.
What is the InChIKey of 1-methyl-4,5-dihydroindole-2,3-dione?
The InChIKey is AHIVFCWLJWSJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c1-10-7-5-3-2-4-6(7)8(11)9(10)12/h3,5H,2,4H2,1H3.
What are the key properties of 1-methyl-4,5-dihydroindole-2,3-dione?
1-methyl-4,5-dihydroindole-2,3-dione has a molecular weight of 163.18 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4,5-dihydroindole-2,3-dione is sourced from PubChem (CID 143839025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).