1-(4-bromo-5-fluoro-2-nitrophenyl)-4-chloropyrrolidin-2-one

C10H7BrClFN2O3 — CID 168688998

IUPAC1-(4-bromo-5-fluoro-2-nitrophenyl)-4-chloropyrrolidin-2-one
SMILESO=C1CC(Cl)CN1c1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7BrClFN2O3/c11-6-2-9(15(17)18)8(3-7(6)13)14-4-5(12)1-10(14)16/h2-3,5H,1,4H2
InChIKeyQFFYXUYNTUGAAK-UHFFFAOYSA-N
MW337.53 g/mol
LogP2.84
Rot. Bonds2

About 1-(4-bromo-5-fluoro-2-nitrophenyl)-4-chloropyrrolidin-2-one

1-(4-bromo-5-fluoro-2-nitrophenyl)-4-chloropyrrolidin-2-one (PubChem CID 168688998) has the molecular formula C10H7BrClFN2O3 and a molecular weight of 337.53 g/mol. Its IUPAC name is 1-(4-bromo-5-fluoro-2-nitrophenyl)-4-chloropyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromo-5-fluoro-2-nitrophenyl)-4-chloropyrrolidin-2-one
PubChem CID168688998
Molecular FormulaC10H7BrClFN2O3
Molecular Weight337.53 g/mol
Exact Mass335.93
IUPAC Name1-(4-bromo-5-fluoro-2-nitrophenyl)-4-chloropyrrolidin-2-one
SMILESO=C1CC(Cl)CN1c1cc(F)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7BrClFN2O3/c11-6-2-9(15(17)18)8(3-7(6)13)14-4-5(12)1-10(14)16/h2-3,5H,1,4H2
InChIKeyQFFYXUYNTUGAAK-UHFFFAOYSA-N
XLogP2.84
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.53
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694519
4-chloro-1-(5-methoxy-2-nitrophenyl)pyrrolidin-2-one
CID 168687807
1-(4-bromo-5-chloro-2-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 168703244
1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715261
4-chloro-1-(2,4-difluorophenyl)pyrrolidin-2-one
CID 168689348
[1-(4-bromo-5-fluoro-2-nitrophenyl)azetidin-3-yl]methanol
CID 66111877
4-chloro-1-(4-nitronaphthalen-1-yl)pyrrolidin-2-one
CID 168689019
methyl 1-(5-chloro-4-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694517
[1-(4-bromo-5-chloro-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676858
1-(2-bromo-3-fluorophenyl)-4-chloropyrrolidin-2-one
CID 168689808
4-chloro-1-(2-chloro-5-nitrophenyl)pyrrolidin-2-one
CID 168689091
4-amino-1-(4-bromo-5-methoxy-2-nitrophenyl)pyrrolidin-2-one
CID 168699533

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-fluoro-2-nitrophenyl)-4-chloropyrrolidin-2-one?
The IUPAC name of 1-(4-bromo-5-fluoro-2-nitrophenyl)-4-chloropyrrolidin-2-one (CID 168688998) is 1-(4-bromo-5-fluoro-2-nitrophenyl)-4-chloropyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromo-5-fluoro-2-nitrophenyl)-4-chloropyrrolidin-2-one?
The canonical SMILES for 1-(4-bromo-5-fluoro-2-nitrophenyl)-4-chloropyrrolidin-2-one is O=C1CC(Cl)CN1c1cc(F)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-bromo-5-fluoro-2-nitrophenyl)-4-chloropyrrolidin-2-one?
The InChIKey is QFFYXUYNTUGAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClFN2O3/c11-6-2-9(15(17)18)8(3-7(6)13)14-4-5(12)1-10(14)16/h2-3,5H,1,4H2.
What are the key properties of 1-(4-bromo-5-fluoro-2-nitrophenyl)-4-chloropyrrolidin-2-one?
1-(4-bromo-5-fluoro-2-nitrophenyl)-4-chloropyrrolidin-2-one has a molecular weight of 337.53 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-fluoro-2-nitrophenyl)-4-chloropyrrolidin-2-one is sourced from PubChem (CID 168688998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).