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

C9H8FNO2 — CID 174844855

IUPAC1-fluoro-7-methyl-3a,4-dihydroindole-2,3-dione
SMILESCC1=C2C(CC=C1)C(=O)C(=O)N2F
InChIInChI=1S/C9H8FNO2/c1-5-3-2-4-6-7(5)11(10)9(13)8(6)12/h2-3,6H,4H2,1H3
InChIKeyKURQRZDRWDXPKS-UHFFFAOYSA-N
MW181.17 g/mol
LogP1.13
Rot. Bonds

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

1-fluoro-7-methyl-3a,4-dihydroindole-2,3-dione (PubChem CID 174844855) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is 1-fluoro-7-methyl-3a,4-dihydroindole-2,3-dione.

Molecular Properties

Compound Name1-fluoro-7-methyl-3a,4-dihydroindole-2,3-dione
PubChem CID174844855
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name1-fluoro-7-methyl-3a,4-dihydroindole-2,3-dione
SMILESCC1=C2C(CC=C1)C(=O)C(=O)N2F
InChIInChI=1S/C9H8FNO2/c1-5-3-2-4-6-7(5)11(10)9(13)8(6)12/h2-3,6H,4H2,1H3
InChIKeyKURQRZDRWDXPKS-UHFFFAOYSA-N
XLogP1.13
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 ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-7-methyl-3a,4-dihydroindole-2,3-dione?
The IUPAC name of 1-fluoro-7-methyl-3a,4-dihydroindole-2,3-dione (CID 174844855) is 1-fluoro-7-methyl-3a,4-dihydroindole-2,3-dione.
What is the SMILES notation for 1-fluoro-7-methyl-3a,4-dihydroindole-2,3-dione?
The canonical SMILES for 1-fluoro-7-methyl-3a,4-dihydroindole-2,3-dione is CC1=C2C(CC=C1)C(=O)C(=O)N2F.
What is the InChIKey of 1-fluoro-7-methyl-3a,4-dihydroindole-2,3-dione?
The InChIKey is KURQRZDRWDXPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2/c1-5-3-2-4-6-7(5)11(10)9(13)8(6)12/h2-3,6H,4H2,1H3.
What are the key properties of 1-fluoro-7-methyl-3a,4-dihydroindole-2,3-dione?
1-fluoro-7-methyl-3a,4-dihydroindole-2,3-dione has a molecular weight of 181.17 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-7-methyl-3a,4-dihydroindole-2,3-dione is sourced from PubChem (CID 174844855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).