7-fluoro-1-methyl-3a,4-dihydroindole-2,3-dione

C9H8FNO2 — CID 164898676

IUPAC7-fluoro-1-methyl-3a,4-dihydroindole-2,3-dione
SMILESCN1C(=O)C(=O)C2CC=CC(F)=C21
InChIInChI=1S/C9H8FNO2/c1-11-7-5(8(12)9(11)13)3-2-4-6(7)10/h2,4-5H,3H2,1H3
InChIKeyTZSQASVPEFNGGK-UHFFFAOYSA-N
MW181.17 g/mol
LogP0.78
Rot. Bonds

About 7-fluoro-1-methyl-3a,4-dihydroindole-2,3-dione

7-fluoro-1-methyl-3a,4-dihydroindole-2,3-dione (PubChem CID 164898676) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is 7-fluoro-1-methyl-3a,4-dihydroindole-2,3-dione.

Molecular Properties

Compound Name7-fluoro-1-methyl-3a,4-dihydroindole-2,3-dione
PubChem CID164898676
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name7-fluoro-1-methyl-3a,4-dihydroindole-2,3-dione
SMILESCN1C(=O)C(=O)C2CC=CC(F)=C21
InChIInChI=1S/C9H8FNO2/c1-11-7-5(8(12)9(11)13)3-2-4-6(7)10/h2,4-5H,3H2,1H3
InChIKeyTZSQASVPEFNGGK-UHFFFAOYSA-N
XLogP0.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-methyl-3a,4-dihydroindole-2,3-dione?
The IUPAC name of 7-fluoro-1-methyl-3a,4-dihydroindole-2,3-dione (CID 164898676) is 7-fluoro-1-methyl-3a,4-dihydroindole-2,3-dione.
What is the SMILES notation for 7-fluoro-1-methyl-3a,4-dihydroindole-2,3-dione?
The canonical SMILES for 7-fluoro-1-methyl-3a,4-dihydroindole-2,3-dione is CN1C(=O)C(=O)C2CC=CC(F)=C21.
What is the InChIKey of 7-fluoro-1-methyl-3a,4-dihydroindole-2,3-dione?
The InChIKey is TZSQASVPEFNGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2/c1-11-7-5(8(12)9(11)13)3-2-4-6(7)10/h2,4-5H,3H2,1H3.
What are the key properties of 7-fluoro-1-methyl-3a,4-dihydroindole-2,3-dione?
7-fluoro-1-methyl-3a,4-dihydroindole-2,3-dione has a molecular weight of 181.17 g/mol, XLogP of 0.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-methyl-3a,4-dihydroindole-2,3-dione is sourced from PubChem (CID 164898676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).