1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione

C12H12FN3O4 — CID 107348517

IUPAC1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(Cc2cccc([N+](=O)[O-])c2F)C(=O)C1=O
InChIInChI=1S/C12H12FN3O4/c1-14-5-6-15(12(18)11(14)17)7-8-3-2-4-9(10(8)13)16(19)20/h2-4H,5-7H2,1H3
InChIKeyNERQKUXWSKBCJA-UHFFFAOYSA-N
MW281.24 g/mol
LogP0.53
Rot. Bonds3

About 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione

1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione (PubChem CID 107348517) has the molecular formula C12H12FN3O4 and a molecular weight of 281.24 g/mol. Its IUPAC name is 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione.

Molecular Properties

Compound Name1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione
PubChem CID107348517
Molecular FormulaC12H12FN3O4
Molecular Weight281.24 g/mol
Exact Mass281.08
IUPAC Name1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione
SMILESCN1CCN(Cc2cccc([N+](=O)[O-])c2F)C(=O)C1=O
InChIInChI=1S/C12H12FN3O4/c1-14-5-6-15(12(18)11(14)17)7-8-3-2-4-9(10(8)13)16(19)20/h2-4H,5-7H2,1H3
InChIKeyNERQKUXWSKBCJA-UHFFFAOYSA-N
XLogP0.53
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.24
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpyrrolidin-2-one
CID 107348522
1-[(2-aminophenyl)methyl]-4-methylpiperazine-2,3-dione
CID 62928050
(3S,4R)-1-[(2-fluoro-3-nitrophenyl)methyl]pyrrolidine-3,4-diol
CID 107350606
2-[2-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]phenyl]acetic acid
CID 115461171
1-[(2-bromo-4-fluorophenyl)methyl]-4-methylpiperazine-2,3-dione
CID 62928955
1-(2-fluoro-3-nitrophenyl)-3-methylimidazolidin-2-one
CID 166454408
2-[4-[(2-fluoro-3-nitrophenyl)methyl]piperazin-1-yl]acetic acid
CID 107350091
1-[(2-fluoro-3-nitrophenyl)methyl]-2,6-dimethylpiperazine
CID 107350272
4-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dimethylthiomorpholine
CID 107348418
1-[(2-fluoro-3-nitrophenyl)methyl]-6-oxopiperidine-3-carboxylic acid
CID 107349886
(2S)-1-[(2-fluoro-3-nitrophenyl)methyl]-2-methylpiperazine
CID 107350328
N-[(2-fluoro-3-nitrophenyl)methyl]-1-methylpiperidin-4-amine
CID 107348937

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione?
The IUPAC name of 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione (CID 107348517) is 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione.
What is the SMILES notation for 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione?
The canonical SMILES for 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione is CN1CCN(Cc2cccc([N+](=O)[O-])c2F)C(=O)C1=O.
What is the InChIKey of 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione?
The InChIKey is NERQKUXWSKBCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O4/c1-14-5-6-15(12(18)11(14)17)7-8-3-2-4-9(10(8)13)16(19)20/h2-4H,5-7H2,1H3.
What are the key properties of 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione?
1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione has a molecular weight of 281.24 g/mol, XLogP of 0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpiperazine-2,3-dione is sourced from PubChem (CID 107348517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).