4-[(2,4-difluoro-5-nitrophenyl)methylamino]pyrrolidin-2-one

C11H11F2N3O3 — CID 106183585

IUPAC4-[(2,4-difluoro-5-nitrophenyl)methylamino]pyrrolidin-2-one
SMILESO=C1CC(NCc2cc([N+](=O)[O-])c(F)cc2F)CN1
InChIInChI=1S/C11H11F2N3O3/c12-8-3-9(13)10(16(18)19)1-6(8)4-14-7-2-11(17)15-5-7/h1,3,7,14H,2,4-5H2,(H,15,17)
InChIKeyAVOFHBFDNGOLPH-UHFFFAOYSA-N
MW271.22 g/mol
LogP0.85
Rot. Bonds4

About 4-[(2,4-difluoro-5-nitrophenyl)methylamino]pyrrolidin-2-one

4-[(2,4-difluoro-5-nitrophenyl)methylamino]pyrrolidin-2-one (PubChem CID 106183585) has the molecular formula C11H11F2N3O3 and a molecular weight of 271.22 g/mol. Its IUPAC name is 4-[(2,4-difluoro-5-nitrophenyl)methylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(2,4-difluoro-5-nitrophenyl)methylamino]pyrrolidin-2-one
PubChem CID106183585
Molecular FormulaC11H11F2N3O3
Molecular Weight271.22 g/mol
Exact Mass271.08
IUPAC Name4-[(2,4-difluoro-5-nitrophenyl)methylamino]pyrrolidin-2-one
SMILESO=C1CC(NCc2cc([N+](=O)[O-])c(F)cc2F)CN1
InChIInChI=1S/C11H11F2N3O3/c12-8-3-9(13)10(16(18)19)1-6(8)4-14-7-2-11(17)15-5-7/h1,3,7,14H,2,4-5H2,(H,15,17)
InChIKeyAVOFHBFDNGOLPH-UHFFFAOYSA-N
XLogP0.85
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 50.85
H-Bond Donors ≤ 52
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

N-[(2,4-difluoro-5-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 114543897
5-[(2-fluoro-3-nitrophenyl)methylamino]piperidin-2-one
CID 107349177
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-methylpiperidin-3-amine
CID 61211793
2-[(2,4-difluoro-5-nitrophenyl)methylamino]cyclohexan-1-ol
CID 62360508
3-fluoro-4-[[(5-oxopyrrolidin-3-yl)amino]methyl]benzonitrile
CID 114155898
4-[(3-nitrophenyl)methylamino]pyrrolidin-2-one
CID 114155136
4-[(2-chlorothiophen-3-yl)methylamino]pyrrolidin-2-one
CID 130681741
4-fluoro-2-nitro-5-[(5-oxopyrrolidin-3-yl)amino]benzoic acid
CID 106189975
4-[(2-methyl-3-nitrophenyl)methylamino]azepan-2-one
CID 103114777
(2,4-difluoro-5-nitrophenyl)methanol
CID 43753541
5-chloro-2-nitro-N-(5-oxopyrrolidin-3-yl)benzamide
CID 113358036
5-[(2-fluoro-4-methoxyphenyl)methylamino]piperidin-2-one
CID 102876412

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-difluoro-5-nitrophenyl)methylamino]pyrrolidin-2-one?
The IUPAC name of 4-[(2,4-difluoro-5-nitrophenyl)methylamino]pyrrolidin-2-one (CID 106183585) is 4-[(2,4-difluoro-5-nitrophenyl)methylamino]pyrrolidin-2-one.
What is the SMILES notation for 4-[(2,4-difluoro-5-nitrophenyl)methylamino]pyrrolidin-2-one?
The canonical SMILES for 4-[(2,4-difluoro-5-nitrophenyl)methylamino]pyrrolidin-2-one is O=C1CC(NCc2cc([N+](=O)[O-])c(F)cc2F)CN1.
What is the InChIKey of 4-[(2,4-difluoro-5-nitrophenyl)methylamino]pyrrolidin-2-one?
The InChIKey is AVOFHBFDNGOLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3O3/c12-8-3-9(13)10(16(18)19)1-6(8)4-14-7-2-11(17)15-5-7/h1,3,7,14H,2,4-5H2,(H,15,17).
What are the key properties of 4-[(2,4-difluoro-5-nitrophenyl)methylamino]pyrrolidin-2-one?
4-[(2,4-difluoro-5-nitrophenyl)methylamino]pyrrolidin-2-one has a molecular weight of 271.22 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-difluoro-5-nitrophenyl)methylamino]pyrrolidin-2-one is sourced from PubChem (CID 106183585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).