methyl 1-(2-bromo-6-fluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

C12H10BrFN2O5 — CID 168694483

IUPACmethyl 1-(2-bromo-6-fluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2c(F)cc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C12H10BrFN2O5/c1-21-12(18)6-2-10(17)15(5-6)11-8(13)3-7(16(19)20)4-9(11)14/h3-4,6H,2,5H2,1H3
InChIKeyLWMSADDKWYKUGL-UHFFFAOYSA-N
MW361.12 g/mol
LogP2.02
Rot. Bonds3

About methyl 1-(2-bromo-6-fluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(2-bromo-6-fluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168694483) has the molecular formula C12H10BrFN2O5 and a molecular weight of 361.12 g/mol. Its IUPAC name is methyl 1-(2-bromo-6-fluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-bromo-6-fluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168694483
Molecular FormulaC12H10BrFN2O5
Molecular Weight361.12 g/mol
Exact Mass359.98
IUPAC Namemethyl 1-(2-bromo-6-fluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2c(F)cc([N+](=O)[O-])cc2Br)C1
InChIInChI=1S/C12H10BrFN2O5/c1-21-12(18)6-2-10(17)15(5-6)11-8(13)3-7(16(19)20)4-9(11)14/h3-4,6H,2,5H2,1H3
InChIKeyLWMSADDKWYKUGL-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-(4-bromo-5-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694519
methyl 1-(2-bromo-4-chloro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694528
4-amino-1-(2-bromo-6-fluoro-4-nitrophenyl)pyrrolidin-2-one
CID 168700438
1-(2,6-difluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697600
1-(2-bromo-6-methyl-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691182
methyl 1-(3-fluoro-2-methyl-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693607
methyl 1-(5-chloro-4-fluoro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694517
methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694430
1-(2-bromo-4-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691635
methyl 1-(4-bromo-2-methoxycarbonylthiophen-3-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693346
methyl 1-(5-nitro-2-pyridinyl)-5-oxopyrrolidine-3-carboxylate
CID 168694771
methyl 1-(2-fluoro-6-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694512

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-bromo-6-fluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-bromo-6-fluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (CID 168694483) is methyl 1-(2-bromo-6-fluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-bromo-6-fluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-bromo-6-fluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2c(F)cc([N+](=O)[O-])cc2Br)C1.
What is the InChIKey of methyl 1-(2-bromo-6-fluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LWMSADDKWYKUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFN2O5/c1-21-12(18)6-2-10(17)15(5-6)11-8(13)3-7(16(19)20)4-9(11)14/h3-4,6H,2,5H2,1H3.
What are the key properties of methyl 1-(2-bromo-6-fluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(2-bromo-6-fluoro-4-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-(2-bromo-6-fluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168694483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).