(2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone

C11H10F2N2O5 — CID 79403581

IUPAC(2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])c(F)cc1F)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C11H10F2N2O5/c12-6-2-7(13)8(15(19)20)1-5(6)11(18)14-3-9(16)10(17)4-14/h1-2,9-10,16-17H,3-4H2/t9-,10+
InChIKeyDACWDRVYYIYRDX-AOOOYVTPSA-N
MW288.21 g/mol
LogP0.05
Rot. Bonds2

About (2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone

(2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone (PubChem CID 79403581) has the molecular formula C11H10F2N2O5 and a molecular weight of 288.21 g/mol. Its IUPAC name is (2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
PubChem CID79403581
Molecular FormulaC11H10F2N2O5
Molecular Weight288.21 g/mol
Exact Mass288.06
IUPAC Name(2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])c(F)cc1F)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C11H10F2N2O5/c12-6-2-7(13)8(15(19)20)1-5(6)11(18)14-3-9(16)10(17)4-14/h1-2,9-10,16-17H,3-4H2/t9-,10+
InChIKeyDACWDRVYYIYRDX-AOOOYVTPSA-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'}

Analyze (2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668656
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-(2,5-difluoro-4-nitrophenyl)methanone
CID 104699471
(2,4-difluoro-5-nitrophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114799257
(4-chloro-2-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671006
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
(2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115874347
(2,4-difluoro-5-nitrophenyl)-(1,2-oxazolidin-2-yl)methanone
CID 113375740
(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
4-(2,4-difluoro-5-nitrobenzoyl)-1,4-diazepan-2-one
CID 65361597
(2S)-1-(2,4-difluoro-5-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 61137837
(2,5-difluoro-4-nitrophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 104699268

Frequently Asked Questions

What is the IUPAC name of (2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The IUPAC name of (2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone (CID 79403581) is (2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The canonical SMILES for (2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone is O=C(c1cc([N+](=O)[O-])c(F)cc1F)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of (2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
The InChIKey is DACWDRVYYIYRDX-AOOOYVTPSA-N. The full InChI is InChI=1S/C11H10F2N2O5/c12-6-2-7(13)8(15(19)20)1-5(6)11(18)14-3-9(16)10(17)4-14/h1-2,9-10,16-17H,3-4H2/t9-,10+.
What are the key properties of (2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone?
(2,4-difluoro-5-nitrophenyl)-[(3S,4R)-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 (2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 79403581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).