4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one

C12H12BrFN2O4 — CID 168504118

IUPAC4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one
SMILESCOc1cc(F)c([N+](=O)[O-])cc1N1CC(CBr)CC1=O
InChIInChI=1S/C12H12BrFN2O4/c1-20-11-3-8(14)9(16(18)19)4-10(11)15-6-7(5-13)2-12(15)17/h3-4,7H,2,5-6H2,1H3
InChIKeyXCVHGJJBIDNALH-UHFFFAOYSA-N
MW347.14 g/mol
LogP2.49
Rot. Bonds4

About 4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one

4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one (PubChem CID 168504118) has the molecular formula C12H12BrFN2O4 and a molecular weight of 347.14 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one
PubChem CID168504118
Molecular FormulaC12H12BrFN2O4
Molecular Weight347.14 g/mol
Exact Mass346.00
IUPAC Name4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one
SMILESCOc1cc(F)c([N+](=O)[O-])cc1N1CC(CBr)CC1=O
InChIInChI=1S/C12H12BrFN2O4/c1-20-11-3-8(14)9(16(18)19)4-10(11)15-6-7(5-13)2-12(15)17/h3-4,7H,2,5-6H2,1H3
InChIKeyXCVHGJJBIDNALH-UHFFFAOYSA-N
XLogP2.49
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.14
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze 4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one 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

1-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670116
[1-(4-fluoro-2-methoxy-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673045
4-(bromomethyl)-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one
CID 168505729
1-(2-amino-5-fluoro-4-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508651
4-(bromomethyl)-1-(4-fluoro-3-methoxyphenyl)pyrrolidin-2-one
CID 168504141
4-(chloromethyl)-1-(5-fluoro-2,4-dimethoxyphenyl)pyrrolidin-2-one
CID 168507441
[1-(2-bromo-4-fluoro-5-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676903
4-(bromomethyl)-1-(3-methyl-4-nitrophenyl)pyrrolidin-2-one
CID 168504409
methyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate
CID 168504006
4-(bromomethyl)-1-(5-chloro-4-iodo-2-nitrophenyl)pyrrolidin-2-one
CID 168505350
4-(bromomethyl)-1-(5-chloro-2-hydroxy-4-nitrophenyl)pyrrolidin-2-one
CID 168505337
4-(bromomethyl)-1-(4-bromo-3-nitrophenyl)pyrrolidin-2-one
CID 168505528

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one (CID 168504118) is 4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one is COc1cc(F)c([N+](=O)[O-])cc1N1CC(CBr)CC1=O.
What is the InChIKey of 4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one?
The InChIKey is XCVHGJJBIDNALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O4/c1-20-11-3-8(14)9(16(18)19)4-10(11)15-6-7(5-13)2-12(15)17/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one?
4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one has a molecular weight of 347.14 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(4-fluoro-2-methoxy-5-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168504118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).