(2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone

C11H10F2N2O5 — CID 106668656

IUPAC(2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESO=C(c1cc(F)c([N+](=O)[O-])cc1F)N1CC(O)C(O)C1
InChIInChI=1S/C11H10F2N2O5/c12-6-2-8(15(19)20)7(13)1-5(6)11(18)14-3-9(16)10(17)4-14/h1-2,9-10,16-17H,3-4H2
InChIKeyFMOBAZIUCXFNQF-UHFFFAOYSA-N
MW288.21 g/mol
LogP0.05
Rot. Bonds2

About (2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone

(2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (PubChem CID 106668656) has the molecular formula C11H10F2N2O5 and a molecular weight of 288.21 g/mol. Its IUPAC name is (2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
PubChem CID106668656
Molecular FormulaC11H10F2N2O5
Molecular Weight288.21 g/mol
Exact Mass288.06
IUPAC Name(2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
SMILESO=C(c1cc(F)c([N+](=O)[O-])cc1F)N1CC(O)C(O)C1
InChIInChI=1S/C11H10F2N2O5/c12-6-2-8(15(19)20)7(13)1-5(6)11(18)14-3-9(16)10(17)4-14/h1-2,9-10,16-17H,3-4H2
InChIKeyFMOBAZIUCXFNQF-UHFFFAOYSA-N
XLogP0.05
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.21
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403581
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2,5-difluoro-4-nitrophenyl)methanone
CID 104699471
(2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115874347
(2,5-difluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 104699339
(2,5-difluoro-4-nitrophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115775160
(2,5-difluoro-4-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 115772345
(2,5-difluoro-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 104699268
(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671006
(4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916950
2-azabicyclo[2.2.1]heptan-2-yl-(2,5-difluoro-4-nitrophenyl)methanone
CID 115736182
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
(2,4-difluoro-5-nitrophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799257

Frequently Asked Questions

What is the IUPAC name of (2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The IUPAC name of (2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone (CID 106668656) is (2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for (2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is O=C(c1cc(F)c([N+](=O)[O-])cc1F)N1CC(O)C(O)C1.
What is the InChIKey of (2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
The InChIKey is FMOBAZIUCXFNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O5/c12-6-2-8(15(19)20)7(13)1-5(6)11(18)14-3-9(16)10(17)4-14/h1-2,9-10,16-17H,3-4H2.
What are the key properties of (2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone?
(2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone has a molecular weight of 288.21 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 106668656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).