1-methyl-5-nitroindole-2,3-dione

C9H6N2O4 — CID 515950

IUPAC1-methyl-5-nitroindole-2,3-dione
SMILESCN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C9H6N2O4/c1-10-7-3-2-5(11(14)15)4-6(7)8(12)9(10)13/h2-4H,1H3
InChIKeyJPTDPTOWOMFBRY-UHFFFAOYSA-N
MW206.16 g/mol
LogP0.75
Rot. Bonds1

About 1-methyl-5-nitroindole-2,3-dione

1-methyl-5-nitroindole-2,3-dione (PubChem CID 515950) has the molecular formula C9H6N2O4 and a molecular weight of 206.16 g/mol. Its IUPAC name is 1-methyl-5-nitroindole-2,3-dione.

Molecular Properties

Compound Name1-methyl-5-nitroindole-2,3-dione
PubChem CID515950
Molecular FormulaC9H6N2O4
Molecular Weight206.16 g/mol
Exact Mass206.03
IUPAC Name1-methyl-5-nitroindole-2,3-dione
SMILESCN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C9H6N2O4/c1-10-7-3-2-5(11(14)15)4-6(7)8(12)9(10)13/h2-4H,1H3
InChIKeyJPTDPTOWOMFBRY-UHFFFAOYSA-N
XLogP0.75
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-nitroindole-2,3-dione?
The IUPAC name of 1-methyl-5-nitroindole-2,3-dione (CID 515950) is 1-methyl-5-nitroindole-2,3-dione.
What is the SMILES notation for 1-methyl-5-nitroindole-2,3-dione?
The canonical SMILES for 1-methyl-5-nitroindole-2,3-dione is CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 1-methyl-5-nitroindole-2,3-dione?
The InChIKey is JPTDPTOWOMFBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O4/c1-10-7-3-2-5(11(14)15)4-6(7)8(12)9(10)13/h2-4H,1H3.
What are the key properties of 1-methyl-5-nitroindole-2,3-dione?
1-methyl-5-nitroindole-2,3-dione has a molecular weight of 206.16 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-nitroindole-2,3-dione is sourced from PubChem (CID 515950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).