6-fluoro-3,3-dimethyl-5-nitro-1-propan-2-ylindol-2-one

C13H15FN2O3 — CID 118509537

IUPAC6-fluoro-3,3-dimethyl-5-nitro-1-propan-2-ylindol-2-one
SMILESCC(C)N1C(=O)C(C)(C)c2cc([N+](=O)[O-])c(F)cc21
InChIInChI=1S/C13H15FN2O3/c1-7(2)15-10-6-9(14)11(16(18)19)5-8(10)13(3,4)12(15)17/h5-7H,1-4H3
InChIKeyITGGLZZFZJCFOM-UHFFFAOYSA-N
MW266.27 g/mol
LogP2.77
Rot. Bonds2

About 6-fluoro-3,3-dimethyl-5-nitro-1-propan-2-ylindol-2-one

6-fluoro-3,3-dimethyl-5-nitro-1-propan-2-ylindol-2-one (PubChem CID 118509537) has the molecular formula C13H15FN2O3 and a molecular weight of 266.27 g/mol. Its IUPAC name is 6-fluoro-3,3-dimethyl-5-nitro-1-propan-2-ylindol-2-one.

Molecular Properties

Compound Name6-fluoro-3,3-dimethyl-5-nitro-1-propan-2-ylindol-2-one
PubChem CID118509537
Molecular FormulaC13H15FN2O3
Molecular Weight266.27 g/mol
Exact Mass266.11
IUPAC Name6-fluoro-3,3-dimethyl-5-nitro-1-propan-2-ylindol-2-one
SMILESCC(C)N1C(=O)C(C)(C)c2cc([N+](=O)[O-])c(F)cc21
InChIInChI=1S/C13H15FN2O3/c1-7(2)15-10-6-9(14)11(16(18)19)5-8(10)13(3,4)12(15)17/h5-7H,1-4H3
InChIKeyITGGLZZFZJCFOM-UHFFFAOYSA-N
XLogP2.77
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.77
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 6-fluoro-3,3-dimethyl-5-nitro-1-propan-2-ylindol-2-one?
The IUPAC name of 6-fluoro-3,3-dimethyl-5-nitro-1-propan-2-ylindol-2-one (CID 118509537) is 6-fluoro-3,3-dimethyl-5-nitro-1-propan-2-ylindol-2-one.
What is the SMILES notation for 6-fluoro-3,3-dimethyl-5-nitro-1-propan-2-ylindol-2-one?
The canonical SMILES for 6-fluoro-3,3-dimethyl-5-nitro-1-propan-2-ylindol-2-one is CC(C)N1C(=O)C(C)(C)c2cc([N+](=O)[O-])c(F)cc21.
What is the InChIKey of 6-fluoro-3,3-dimethyl-5-nitro-1-propan-2-ylindol-2-one?
The InChIKey is ITGGLZZFZJCFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O3/c1-7(2)15-10-6-9(14)11(16(18)19)5-8(10)13(3,4)12(15)17/h5-7H,1-4H3.
What are the key properties of 6-fluoro-3,3-dimethyl-5-nitro-1-propan-2-ylindol-2-one?
6-fluoro-3,3-dimethyl-5-nitro-1-propan-2-ylindol-2-one has a molecular weight of 266.27 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3,3-dimethyl-5-nitro-1-propan-2-ylindol-2-one is sourced from PubChem (CID 118509537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).