1-[2-(2-fluoro-4-nitrophenyl)-4-hydroxypyrrolidin-1-yl]ethanone

C12H13FN2O4 — CID 23145135

IUPAC1-[2-(2-fluoro-4-nitrophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC(O)CC1c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H13FN2O4/c1-7(16)14-6-9(17)5-12(14)10-3-2-8(15(18)19)4-11(10)13/h2-4,9,12,17H,5-6H2,1H3
InChIKeyYMCBXFWMDLMSLJ-UHFFFAOYSA-N
MW268.24 g/mol
LogP1.39
Rot. Bonds2

About 1-[2-(2-fluoro-4-nitrophenyl)-4-hydroxypyrrolidin-1-yl]ethanone

1-[2-(2-fluoro-4-nitrophenyl)-4-hydroxypyrrolidin-1-yl]ethanone (PubChem CID 23145135) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is 1-[2-(2-fluoro-4-nitrophenyl)-4-hydroxypyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(2-fluoro-4-nitrophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
PubChem CID23145135
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Name1-[2-(2-fluoro-4-nitrophenyl)-4-hydroxypyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CC(O)CC1c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C12H13FN2O4/c1-7(16)14-6-9(17)5-12(14)10-3-2-8(15(18)19)4-11(10)13/h2-4,9,12,17H,5-6H2,1H3
InChIKeyYMCBXFWMDLMSLJ-UHFFFAOYSA-N
XLogP1.39
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 51.39
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluoro-4-nitrophenyl)-4-hydroxypyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[2-(2-fluoro-4-nitrophenyl)-4-hydroxypyrrolidin-1-yl]ethanone (CID 23145135) is 1-[2-(2-fluoro-4-nitrophenyl)-4-hydroxypyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-(2-fluoro-4-nitrophenyl)-4-hydroxypyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[2-(2-fluoro-4-nitrophenyl)-4-hydroxypyrrolidin-1-yl]ethanone is CC(=O)N1CC(O)CC1c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 1-[2-(2-fluoro-4-nitrophenyl)-4-hydroxypyrrolidin-1-yl]ethanone?
The InChIKey is YMCBXFWMDLMSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O4/c1-7(16)14-6-9(17)5-12(14)10-3-2-8(15(18)19)4-11(10)13/h2-4,9,12,17H,5-6H2,1H3.
What are the key properties of 1-[2-(2-fluoro-4-nitrophenyl)-4-hydroxypyrrolidin-1-yl]ethanone?
1-[2-(2-fluoro-4-nitrophenyl)-4-hydroxypyrrolidin-1-yl]ethanone has a molecular weight of 268.24 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluoro-4-nitrophenyl)-4-hydroxypyrrolidin-1-yl]ethanone is sourced from PubChem (CID 23145135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).