(5S)-1-(5-bromo-2-nitrophenyl)-5-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one

C17H13BrF2N2O4 — CID 118141854

IUPAC(5S)-1-(5-bromo-2-nitrophenyl)-5-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](c2ccccc2OC(F)F)N1c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H13BrF2N2O4/c18-10-5-6-13(22(24)25)14(9-10)21-12(7-8-16(21)23)11-3-1-2-4-15(11)26-17(19)20/h1-6,9,12,17H,7-8H2/t12-/m0/s1
InChIKeyMYULOEYXIAZZDP-LBPRGKRZSA-N
MW427.20 g/mol
LogP4.83
Rot. Bonds5

About (5S)-1-(5-bromo-2-nitrophenyl)-5-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one

(5S)-1-(5-bromo-2-nitrophenyl)-5-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one (PubChem CID 118141854) has the molecular formula C17H13BrF2N2O4 and a molecular weight of 427.20 g/mol. Its IUPAC name is (5S)-1-(5-bromo-2-nitrophenyl)-5-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-(5-bromo-2-nitrophenyl)-5-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one
PubChem CID118141854
Molecular FormulaC17H13BrF2N2O4
Molecular Weight427.20 g/mol
Exact Mass426.00
IUPAC Name(5S)-1-(5-bromo-2-nitrophenyl)-5-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one
SMILESO=C1CC[C@@H](c2ccccc2OC(F)F)N1c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H13BrF2N2O4/c18-10-5-6-13(22(24)25)14(9-10)21-12(7-8-16(21)23)11-3-1-2-4-15(11)26-17(19)20/h1-6,9,12,17H,7-8H2/t12-/m0/s1
InChIKeyMYULOEYXIAZZDP-LBPRGKRZSA-N
XLogP4.83
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.20
LogP ≤ 54.83
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-(5-bromo-2-nitrophenyl)-5-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one
CID 118141727
(1S,9bR)-8-bromo-1-[2-(difluoromethoxy)phenyl]-1,2,3,9b-tetrahydropyrrolo[1,2-b]isoindol-5-one
CID 122627595
N-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline
CID 133333462
1-(5-bromo-2-nitrophenyl)-N-(2-methoxyphenyl)piperidin-4-amine
CID 133368865
1-[3-(difluoromethoxy)-4-nitroanilino]-2,3-dihydro-1H-inden-4-ol
CID 133428062
1-[3-(difluoromethoxy)-4-nitrophenyl]-2-phenylpyrrolidine
CID 133333712
1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one
CID 164568517
7-[2-(difluoromethoxy)phenyl]-5-(3-nitrophenyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine
CID 4175246
1-[2-(difluoromethoxy)phenoxy]-2-nitrobenzene
CID 131855225
[4-bromo-2-[2-oxo-5-(trifluoromethyl)pyrrolidin-1-yl]phenyl]-oxo-propylazanium
CID 157033592
3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline
CID 133321069
1,2-dibromo-4-(difluoromethoxy)-5-nitrobenzene
CID 118802196

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(5-bromo-2-nitrophenyl)-5-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one?
The IUPAC name of (5S)-1-(5-bromo-2-nitrophenyl)-5-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one (CID 118141854) is (5S)-1-(5-bromo-2-nitrophenyl)-5-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one.
What is the SMILES notation for (5S)-1-(5-bromo-2-nitrophenyl)-5-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one?
The canonical SMILES for (5S)-1-(5-bromo-2-nitrophenyl)-5-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one is O=C1CC[C@@H](c2ccccc2OC(F)F)N1c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of (5S)-1-(5-bromo-2-nitrophenyl)-5-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one?
The InChIKey is MYULOEYXIAZZDP-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H13BrF2N2O4/c18-10-5-6-13(22(24)25)14(9-10)21-12(7-8-16(21)23)11-3-1-2-4-15(11)26-17(19)20/h1-6,9,12,17H,7-8H2/t12-/m0/s1.
What are the key properties of (5S)-1-(5-bromo-2-nitrophenyl)-5-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one?
(5S)-1-(5-bromo-2-nitrophenyl)-5-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one has a molecular weight of 427.20 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(5-bromo-2-nitrophenyl)-5-[2-(difluoromethoxy)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 118141854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).