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

C11H10F2N2O4 — CID 62916950

IUPAC(4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
SMILESO=C(c1cc(F)c(F)cc1[N+](=O)[O-])N1CCC(O)C1
InChIInChI=1S/C11H10F2N2O4/c12-8-3-7(10(15(18)19)4-9(8)13)11(17)14-2-1-6(16)5-14/h3-4,6,16H,1-2,5H2
InChIKeyALZCXRKOXAXNIX-UHFFFAOYSA-N
MW272.21 g/mol
LogP1.08
Rot. Bonds2

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

(4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 62916950) has the molecular formula C11H10F2N2O4 and a molecular weight of 272.21 g/mol. Its IUPAC name is (4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID62916950
Molecular FormulaC11H10F2N2O4
Molecular Weight272.21 g/mol
Exact Mass272.06
IUPAC Name(4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
SMILESO=C(c1cc(F)c(F)cc1[N+](=O)[O-])N1CCC(O)C1
InChIInChI=1S/C11H10F2N2O4/c12-8-3-7(10(15(18)19)4-9(8)13)11(17)14-2-1-6(16)5-14/h3-4,6,16H,1-2,5H2
InChIKeyALZCXRKOXAXNIX-UHFFFAOYSA-N
XLogP1.08
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.21
LogP ≤ 51.08
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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Related Compounds

(3-bromopyrrolidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
CID 80677792
(5-amino-4-fluoro-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 62186321
(5-chloro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62917930
(4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115965153
(4-fluoro-5-hydrazinyl-2-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 62249885
[(3S)-3-hydroxypyrrolidin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 79031447
(2,5-difluoro-4-nitrophenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115874347
(4,5-difluoro-2-nitrophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 63634306
(2-amino-5-nitro-4-pyridinyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 114090038
(2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668656
(4-chloro-2-nitrophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224582
(3-amino-5-methylpiperidin-1-yl)-(4,5-difluoro-2-nitrophenyl)methanone
CID 79990736

Frequently Asked Questions

What is the IUPAC name of (4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of (4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone (CID 62916950) is (4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for (4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for (4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone is O=C(c1cc(F)c(F)cc1[N+](=O)[O-])N1CCC(O)C1.
What is the InChIKey of (4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is ALZCXRKOXAXNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O4/c12-8-3-7(10(15(18)19)4-9(8)13)11(17)14-2-1-6(16)5-14/h3-4,6,16H,1-2,5H2.
What are the key properties of (4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone?
(4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 272.21 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-difluoro-2-nitrophenyl)-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 62916950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).