4-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one

C11H10BrFN2O3 — CID 168505729

IUPAC4-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H10BrFN2O3/c12-5-7-3-11(16)14(6-7)10-2-1-8(15(17)18)4-9(10)13/h1-2,4,7H,3,5-6H2
InChIKeyWXVYJYZYXZERBW-UHFFFAOYSA-N
MW317.11 g/mol
LogP2.48
Rot. Bonds3

About 4-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one

4-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one (PubChem CID 168505729) has the molecular formula C11H10BrFN2O3 and a molecular weight of 317.11 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one
PubChem CID168505729
Molecular FormulaC11H10BrFN2O3
Molecular Weight317.11 g/mol
Exact Mass315.99
IUPAC Name4-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H10BrFN2O3/c12-5-7-3-11(16)14(6-7)10-2-1-8(15(17)18)4-9(10)13/h1-2,4,7H,3,5-6H2
InChIKeyWXVYJYZYXZERBW-UHFFFAOYSA-N
XLogP2.48
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.11
LogP ≤ 52.48
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

1-(2-fluoro-4-nitrophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663711
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid
CID 168505727
4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one
CID 168504118
4-amino-1-(2-fluoro-5-nitrophenyl)pyrrolidin-2-one
CID 43521187
4-(aminomethyl)-1-(2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168660857
1-(2-hydroxy-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671735
1-(2-chloro-4-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671730
methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-fluorobenzoate
CID 168504022
1-(2-bromo-4-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505696
1-(2-amino-4-nitrophenyl)-4-(azidomethyl)pyrrolidin-2-one
CID 168657979
3-bromo-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one
CID 63788071
4-(bromomethyl)-1-(5-chloro-2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168505337

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one (CID 168505729) is 4-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one is O=C1CC(CBr)CN1c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of 4-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one?
The InChIKey is WXVYJYZYXZERBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2O3/c12-5-7-3-11(16)14(6-7)10-2-1-8(15(17)18)4-9(10)13/h1-2,4,7H,3,5-6H2.
What are the key properties of 4-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one?
4-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one has a molecular weight of 317.11 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168505729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).