1-(2,6-difluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

C11H9F2N3O4 — CID 168697600

IUPAC1-(2,6-difluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESNC(=O)C1CC(=O)N(c2c(F)cc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C11H9F2N3O4/c12-7-2-6(16(19)20)3-8(13)10(7)15-4-5(11(14)18)1-9(15)17/h2-3,5H,1,4H2,(H2,14,18)
InChIKeyVDODSHBXBNWICX-UHFFFAOYSA-N
MW285.21 g/mol
LogP0.71
Rot. Bonds3

About 1-(2,6-difluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide

1-(2,6-difluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 168697600) has the molecular formula C11H9F2N3O4 and a molecular weight of 285.21 g/mol. Its IUPAC name is 1-(2,6-difluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2,6-difluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID168697600
Molecular FormulaC11H9F2N3O4
Molecular Weight285.21 g/mol
Exact Mass285.06
IUPAC Name1-(2,6-difluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
SMILESNC(=O)C1CC(=O)N(c2c(F)cc([N+](=O)[O-])cc2F)C1
InChIInChI=1S/C11H9F2N3O4/c12-7-2-6(16(19)20)3-8(13)10(7)15-4-5(11(14)18)1-9(15)17/h2-3,5H,1,4H2,(H2,14,18)
InChIKeyVDODSHBXBNWICX-UHFFFAOYSA-N
XLogP0.71
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.21
LogP ≤ 50.71
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-(4-bromo-2-fluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697641
1-(2,6-difluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697603
1-(2-amino-4,6-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168698300
methyl 1-(2-bromo-6-fluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694483
1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697806
1-(2-bromo-5-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697723
4-amino-1-(2-bromo-6-fluoro-4-nitrophenyl)pyrrolidin-2-one
CID 168700438
1-(2,4-difluoro-6-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691637
5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 168697904
1-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697954
1-(4-bromo-2,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697577
1-(2-bromo-4,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697672

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(2,6-difluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide (CID 168697600) is 1-(2,6-difluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2,6-difluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2,6-difluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is NC(=O)C1CC(=O)N(c2c(F)cc([N+](=O)[O-])cc2F)C1.
What is the InChIKey of 1-(2,6-difluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is VDODSHBXBNWICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O4/c12-7-2-6(16(19)20)3-8(13)10(7)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-(2,6-difluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide?
1-(2,6-difluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 285.21 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 168697600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).