5-(2-fluoro-5-nitrophenyl)-3,4-diimino-1-methylpyridin-2-one

C12H9FN4O3 — CID 134512278

IUPAC5-(2-fluoro-5-nitrophenyl)-3,4-diimino-1-methylpyridin-2-one
SMILES[H]/N=C1\C(=O)N(C)C=C(c2cc([N+](=O)[O-])ccc2F)\C1=N\[H]
InChIInChI=1S/C12H9FN4O3/c1-16-5-8(10(14)11(15)12(16)18)7-4-6(17(19)20)2-3-9(7)13/h2-5,14-15H,1H3/b14-10-,15-11-
InChIKeyHHBJDKCSDDMGJX-HYQBVQLESA-N
MW276.23 g/mol
LogP1.59
Rot. Bonds2

About 5-(2-fluoro-5-nitrophenyl)-3,4-diimino-1-methylpyridin-2-one

5-(2-fluoro-5-nitrophenyl)-3,4-diimino-1-methylpyridin-2-one (PubChem CID 134512278) has the molecular formula C12H9FN4O3 and a molecular weight of 276.23 g/mol. Its IUPAC name is 5-(2-fluoro-5-nitrophenyl)-3,4-diimino-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-(2-fluoro-5-nitrophenyl)-3,4-diimino-1-methylpyridin-2-one
PubChem CID134512278
Molecular FormulaC12H9FN4O3
Molecular Weight276.23 g/mol
Exact Mass276.07
IUPAC Name5-(2-fluoro-5-nitrophenyl)-3,4-diimino-1-methylpyridin-2-one
SMILES[H]/N=C1\C(=O)N(C)C=C(c2cc([N+](=O)[O-])ccc2F)\C1=N\[H]
InChIInChI=1S/C12H9FN4O3/c1-16-5-8(10(14)11(15)12(16)18)7-4-6(17(19)20)2-3-9(7)13/h2-5,14-15H,1H3/b14-10-,15-11-
InChIKeyHHBJDKCSDDMGJX-HYQBVQLESA-N
XLogP1.59
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-5-nitrophenyl)-3,4-diimino-1-methylpyridin-2-one?
The IUPAC name of 5-(2-fluoro-5-nitrophenyl)-3,4-diimino-1-methylpyridin-2-one (CID 134512278) is 5-(2-fluoro-5-nitrophenyl)-3,4-diimino-1-methylpyridin-2-one.
What is the SMILES notation for 5-(2-fluoro-5-nitrophenyl)-3,4-diimino-1-methylpyridin-2-one?
The canonical SMILES for 5-(2-fluoro-5-nitrophenyl)-3,4-diimino-1-methylpyridin-2-one is [H]/N=C1\C(=O)N(C)C=C(c2cc([N+](=O)[O-])ccc2F)\C1=N\[H].
What is the InChIKey of 5-(2-fluoro-5-nitrophenyl)-3,4-diimino-1-methylpyridin-2-one?
The InChIKey is HHBJDKCSDDMGJX-HYQBVQLESA-N. The full InChI is InChI=1S/C12H9FN4O3/c1-16-5-8(10(14)11(15)12(16)18)7-4-6(17(19)20)2-3-9(7)13/h2-5,14-15H,1H3/b14-10-,15-11-.
What are the key properties of 5-(2-fluoro-5-nitrophenyl)-3,4-diimino-1-methylpyridin-2-one?
5-(2-fluoro-5-nitrophenyl)-3,4-diimino-1-methylpyridin-2-one has a molecular weight of 276.23 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-5-nitrophenyl)-3,4-diimino-1-methylpyridin-2-one is sourced from PubChem (CID 134512278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).