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

C11H9BrFN3O4 — CID 168697641

IUPAC1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESNC(=O)C1CC(=O)N(c2c(F)cc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H9BrFN3O4/c12-6-2-7(13)10(8(3-6)16(19)20)15-4-5(11(14)18)1-9(15)17/h2-3,5H,1,4H2,(H2,14,18)
InChIKeyUDHQQMMTTXKHQH-UHFFFAOYSA-N
MW346.11 g/mol
LogP1.33
Rot. Bonds3

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

1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 168697641) has the molecular formula C11H9BrFN3O4 and a molecular weight of 346.11 g/mol. Its IUPAC name is 1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID168697641
Molecular FormulaC11H9BrFN3O4
Molecular Weight346.11 g/mol
Exact Mass344.98
IUPAC Name1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESNC(=O)C1CC(=O)N(c2c(F)cc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C11H9BrFN3O4/c12-6-2-7(13)10(8(3-6)16(19)20)15-4-5(11(14)18)1-9(15)17/h2-3,5H,1,4H2,(H2,14,18)
InChIKeyUDHQQMMTTXKHQH-UHFFFAOYSA-N
XLogP1.33
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.11
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(2,6-difluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697600
1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502037
1-(2,6-difluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697603
1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethenylpyrrolidin-2-one
CID 168685676
1-(2,4-difluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691637
1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697806
[1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676868
1-(2-bromo-4-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691635
1-(2-amino-4,6-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168698300
1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697954
1-(5-bromo-3-fluoro-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 168697582
1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697672

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 168697641) is 1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is NC(=O)C1CC(=O)N(c2c(F)cc(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is UDHQQMMTTXKHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O4/c12-6-2-7(13)10(8(3-6)16(19)20)15-4-5(11(14)18)1-9(15)17/h2-3,5H,1,4H2,(H2,14,18).
What are the key properties of 1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 346.11 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 168697641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).