1-[(1R)-6-fluoro-3-methyl-1-(nitromethyl)-1H-inden-2-yl]ethanone

C13H12FNO3 — CID 132501362

IUPAC1-[(1R)-6-fluoro-3-methyl-1-(nitromethyl)-1H-inden-2-yl]ethanone
SMILESCC(=O)C1=C(C)c2ccc(F)cc2[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C13H12FNO3/c1-7-10-4-3-9(14)5-11(10)12(6-15(17)18)13(7)8(2)16/h3-5,12H,6H2,1-2H3/t12-/m1/s1
InChIKeyBMAOPJRNQLXQCK-GFCCVEGCSA-N
MW249.24 g/mol
LogP2.56
Rot. Bonds3

About 1-[(1R)-6-fluoro-3-methyl-1-(nitromethyl)-1H-inden-2-yl]ethanone

1-[(1R)-6-fluoro-3-methyl-1-(nitromethyl)-1H-inden-2-yl]ethanone (PubChem CID 132501362) has the molecular formula C13H12FNO3 and a molecular weight of 249.24 g/mol. Its IUPAC name is 1-[(1R)-6-fluoro-3-methyl-1-(nitromethyl)-1H-inden-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1R)-6-fluoro-3-methyl-1-(nitromethyl)-1H-inden-2-yl]ethanone
PubChem CID132501362
Molecular FormulaC13H12FNO3
Molecular Weight249.24 g/mol
Exact Mass249.08
IUPAC Name1-[(1R)-6-fluoro-3-methyl-1-(nitromethyl)-1H-inden-2-yl]ethanone
SMILESCC(=O)C1=C(C)c2ccc(F)cc2[C@H]1C[N+](=O)[O-]
InChIInChI=1S/C13H12FNO3/c1-7-10-4-3-9(14)5-11(10)12(6-15(17)18)13(7)8(2)16/h3-5,12H,6H2,1-2H3/t12-/m1/s1
InChIKeyBMAOPJRNQLXQCK-GFCCVEGCSA-N
XLogP2.56
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(1R)-6-fluoro-3-methyl-1-(nitromethyl)-1H-inden-2-yl]ethanone?
The IUPAC name of 1-[(1R)-6-fluoro-3-methyl-1-(nitromethyl)-1H-inden-2-yl]ethanone (CID 132501362) is 1-[(1R)-6-fluoro-3-methyl-1-(nitromethyl)-1H-inden-2-yl]ethanone.
What is the SMILES notation for 1-[(1R)-6-fluoro-3-methyl-1-(nitromethyl)-1H-inden-2-yl]ethanone?
The canonical SMILES for 1-[(1R)-6-fluoro-3-methyl-1-(nitromethyl)-1H-inden-2-yl]ethanone is CC(=O)C1=C(C)c2ccc(F)cc2[C@H]1C[N+](=O)[O-].
What is the InChIKey of 1-[(1R)-6-fluoro-3-methyl-1-(nitromethyl)-1H-inden-2-yl]ethanone?
The InChIKey is BMAOPJRNQLXQCK-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H12FNO3/c1-7-10-4-3-9(14)5-11(10)12(6-15(17)18)13(7)8(2)16/h3-5,12H,6H2,1-2H3/t12-/m1/s1.
What are the key properties of 1-[(1R)-6-fluoro-3-methyl-1-(nitromethyl)-1H-inden-2-yl]ethanone?
1-[(1R)-6-fluoro-3-methyl-1-(nitromethyl)-1H-inden-2-yl]ethanone has a molecular weight of 249.24 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-6-fluoro-3-methyl-1-(nitromethyl)-1H-inden-2-yl]ethanone is sourced from PubChem (CID 132501362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).