3-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpyrrolidine-2,5-dione

C12H12FN3O4 — CID 107349256

IUPAC3-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(NCc2cccc([N+](=O)[O-])c2F)C1=O
InChIInChI=1S/C12H12FN3O4/c1-15-10(17)5-8(12(15)18)14-6-7-3-2-4-9(11(7)13)16(19)20/h2-4,8,14H,5-6H2,1H3
InChIKeyULMCJBHWQGBOQJ-UHFFFAOYSA-N
MW281.24 g/mol
LogP0.58
Rot. Bonds4

About 3-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpyrrolidine-2,5-dione

3-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpyrrolidine-2,5-dione (PubChem CID 107349256) has the molecular formula C12H12FN3O4 and a molecular weight of 281.24 g/mol. Its IUPAC name is 3-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpyrrolidine-2,5-dione
PubChem CID107349256
Molecular FormulaC12H12FN3O4
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name3-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpyrrolidine-2,5-dione
SMILESCN1C(=O)CC(NCc2cccc([N+](=O)[O-])c2F)C1=O
InChIInChI=1S/C12H12FN3O4/c1-15-10(17)5-8(12(15)18)14-6-7-3-2-4-9(11(7)13)16(19)20/h2-4,8,14H,5-6H2,1H3
InChIKeyULMCJBHWQGBOQJ-UHFFFAOYSA-N
XLogP0.58
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 50.58
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpiperidin-2-one
CID 107349218
N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine
CID 107348937
N-[(2-fluoro-3-nitrophenyl)methyl]-3-methylcyclopentan-1-amine
CID 107349489
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one
CID 107348522
5-[(2-fluoro-3-nitrophenyl)methylamino]piperidin-2-one
CID 107349177
N-[(2-fluoro-3-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 107348903
3-[(2-fluoro-3-methoxyphenyl)methylamino]-1-methylpiperidine-2,6-dione
CID 104791896
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 107349277
1-cyclopropyl-N-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 107349090
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(furan-3-yl)methanamine
CID 107349474
N-cyclopropyl-2-[(2-fluoro-3-nitrophenyl)methylamino]acetamide
CID 107348962
N-[(2-fluoro-3-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 107348887

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpyrrolidine-2,5-dione?
The IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpyrrolidine-2,5-dione (CID 107349256) is 3-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpyrrolidine-2,5-dione?
The canonical SMILES for 3-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpyrrolidine-2,5-dione is CN1C(=O)CC(NCc2cccc([N+](=O)[O-])c2F)C1=O.
What is the InChIKey of 3-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpyrrolidine-2,5-dione?
The InChIKey is ULMCJBHWQGBOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O4/c1-15-10(17)5-8(12(15)18)14-6-7-3-2-4-9(11(7)13)16(19)20/h2-4,8,14H,5-6H2,1H3.
What are the key properties of 3-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpyrrolidine-2,5-dione?
3-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpyrrolidine-2,5-dione has a molecular weight of 281.24 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-nitrophenyl)methylamino]-1-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 107349256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).