[1-(2-fluorophenyl)-2-nitropropyl] acetate

C11H12FNO4 — CID 12050621

IUPAC[1-(2-fluorophenyl)-2-nitropropyl] acetate
SMILESCC(=O)OC(c1ccccc1F)C(C)[N+](=O)[O-]
InChIInChI=1S/C11H12FNO4/c1-7(13(15)16)11(17-8(2)14)9-5-3-4-6-10(9)12/h3-7,11H,1-2H3
InChIKeyISNNYTLHRUNGST-UHFFFAOYSA-N
MW241.22 g/mol
LogP2.10
Rot. Bonds4

About [1-(2-fluorophenyl)-2-nitropropyl] acetate

[1-(2-fluorophenyl)-2-nitropropyl] acetate (PubChem CID 12050621) has the molecular formula C11H12FNO4 and a molecular weight of 241.22 g/mol. Its IUPAC name is [1-(2-fluorophenyl)-2-nitropropyl] acetate.

Molecular Properties

Compound Name[1-(2-fluorophenyl)-2-nitropropyl] acetate
PubChem CID12050621
Molecular FormulaC11H12FNO4
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name[1-(2-fluorophenyl)-2-nitropropyl] acetate
SMILESCC(=O)OC(c1ccccc1F)C(C)[N+](=O)[O-]
InChIInChI=1S/C11H12FNO4/c1-7(13(15)16)11(17-8(2)14)9-5-3-4-6-10(9)12/h3-7,11H,1-2H3
InChIKeyISNNYTLHRUNGST-UHFFFAOYSA-N
XLogP2.10
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

1-Phenyl-2-nitro-1,3-diacetoxypropane
CID 106664
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(2R,3S)-2-(2,5-Difluorophenyl)tetrahydro-5-methylene-3-nitro-2H-pyran
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(2R,3R)-2-(2,5-difluorophenyl)-5-methylidene-3-nitrooxane
CID 72193183
3-(4-Fluorophenyl)-2-methyl-2-nitrooxirane
CID 78158671
2-Ethyl-3-(4-fluorophenyl)-2-nitrooxirane
CID 78158956
(2R,3S)-2-(2,5-difluorophenyl)-3-nitro-3,4-dihydro-2H-pyran
CID 118683884
Benzyl 2-nitroacetate
CID 321455
Klrrmxjmkkihru-uhfffaoysa-
CID 10798443
[(1S)-2-azido-1-(4-fluorophenyl)ethyl] acetate
CID 12143607
[(1R)-2-methyl-2-nitro-1-[4-(trifluoromethyl)phenyl]propyl] acetate
CID 16059109

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)-2-nitropropyl] acetate?
The IUPAC name of [1-(2-fluorophenyl)-2-nitropropyl] acetate (CID 12050621) is [1-(2-fluorophenyl)-2-nitropropyl] acetate.
What is the SMILES notation for [1-(2-fluorophenyl)-2-nitropropyl] acetate?
The canonical SMILES for [1-(2-fluorophenyl)-2-nitropropyl] acetate is CC(=O)OC(c1ccccc1F)C(C)[N+](=O)[O-].
What is the InChIKey of [1-(2-fluorophenyl)-2-nitropropyl] acetate?
The InChIKey is ISNNYTLHRUNGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO4/c1-7(13(15)16)11(17-8(2)14)9-5-3-4-6-10(9)12/h3-7,11H,1-2H3.
What are the key properties of [1-(2-fluorophenyl)-2-nitropropyl] acetate?
[1-(2-fluorophenyl)-2-nitropropyl] acetate has a molecular weight of 241.22 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluorophenyl)-2-nitropropyl] acetate is sourced from PubChem (CID 12050621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).