methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

C12H10BrFN2O5 — CID 168694519

IUPACmethyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cc(F)c(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H10BrFN2O5/c1-21-12(18)6-2-11(17)15(5-6)9-4-8(14)7(13)3-10(9)16(19)20/h3-4,6H,2,5H2,1H3
InChIKeyLBGRHJFBXKHVJO-UHFFFAOYSA-N
MW361.12 g/mol
LogP2.02
Rot. Bonds3

About methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168694519) has the molecular formula C12H10BrFN2O5 and a molecular weight of 361.12 g/mol. Its IUPAC name is methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168694519
Molecular FormulaC12H10BrFN2O5
Molecular Weight361.12 g/mol
Exact Mass359.98
IUPAC Namemethyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cc(F)c(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H10BrFN2O5/c1-21-12(18)6-2-11(17)15(5-6)9-4-8(14)7(13)3-10(9)16(19)20/h3-4,6H,2,5H2,1H3
InChIKeyLBGRHJFBXKHVJO-UHFFFAOYSA-N
XLogP2.02
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.12
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 1-(5-chloro-4-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694517
1-(4-bromo-5-fluoro-2-nitrophenyl)-4-chloropyrrolidin-2-one
CID 168688998
methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate
CID 66110126
methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694430
methyl 1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694834
methyl 1-(5-methyl-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693696
methyl 1-(2-bromo-6-fluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694483
methyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694528
methyl 1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693607
methyl 1-(4,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693402
methyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168695276
methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694693

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (CID 168694519) is methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cc(F)c(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LBGRHJFBXKHVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O5/c1-21-12(18)6-2-11(17)15(5-6)9-4-8(14)7(13)3-10(9)16(19)20/h3-4,6H,2,5H2,1H3.
What are the key properties of methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 361.12 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168694519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).