5-methyl-1H-indole-2,3-dione

C9H7NO2 — CID 11840

IUPAC5-methyl-1H-indole-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)N2
InChIInChI=1S/C9H7NO2/c1-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12)
InChIKeyVAJCSPZKMVQIAP-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.13
Rot. Bonds

About 5-methyl-1H-indole-2,3-dione

5-methyl-1H-indole-2,3-dione (PubChem CID 11840) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 5-methyl-1H-indole-2,3-dione.

Molecular Properties

Compound Name5-methyl-1H-indole-2,3-dione
PubChem CID11840
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name5-methyl-1H-indole-2,3-dione
SMILESCc1ccc2c(c1)C(=O)C(=O)N2
InChIInChI=1S/C9H7NO2/c1-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12)
InChIKeyVAJCSPZKMVQIAP-UHFFFAOYSA-N
XLogP1.13
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Isatin
CID 7054
Acetylisatin
CID 11321
5-Bromoisatin
CID 6889
7-Methylisatin
CID 14313
1-Phenylisatin
CID 12884
1-Methylisatin
CID 16358
5,7-dimethyl-2,3-dihydro-1H-indole-2,3-dione
CID 38296
1-Benzylisatin
CID 264734
7-bromo-5-methyl-2,3-dihydro-1H-indole-2,3-dione
CID 611621
1-hexadecyl-1H-indole-2,3-dione
CID 3772674
5-Phenylisatin
CID 14810157
5-chloro-1H-indole-2,3-dione
CID 87203

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1H-indole-2,3-dione?
The IUPAC name of 5-methyl-1H-indole-2,3-dione (CID 11840) is 5-methyl-1H-indole-2,3-dione.
What is the SMILES notation for 5-methyl-1H-indole-2,3-dione?
The canonical SMILES for 5-methyl-1H-indole-2,3-dione is Cc1ccc2c(c1)C(=O)C(=O)N2.
What is the InChIKey of 5-methyl-1H-indole-2,3-dione?
The InChIKey is VAJCSPZKMVQIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-5-2-3-7-6(4-5)8(11)9(12)10-7/h2-4H,1H3,(H,10,11,12).
What are the key properties of 5-methyl-1H-indole-2,3-dione?
5-methyl-1H-indole-2,3-dione has a molecular weight of 161.16 g/mol, XLogP of 1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1H-indole-2,3-dione is sourced from PubChem (CID 11840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).