6-(4-fluoro-3-nitrophenyl)-2,5-dimethyl-4,5-dihydropyridazin-3-one

C12H12FN3O3 — CID 22167843

IUPAC6-(4-fluoro-3-nitrophenyl)-2,5-dimethyl-4,5-dihydropyridazin-3-one
SMILESCC1CC(=O)N(C)N=C1c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12FN3O3/c1-7-5-11(17)15(2)14-12(7)8-3-4-9(13)10(6-8)16(18)19/h3-4,6-7H,5H2,1-2H3
InChIKeyAARKJUUTZUYRKM-UHFFFAOYSA-N
MW265.24 g/mol
LogP1.94
Rot. Bonds2

About 6-(4-fluoro-3-nitrophenyl)-2,5-dimethyl-4,5-dihydropyridazin-3-one

6-(4-fluoro-3-nitrophenyl)-2,5-dimethyl-4,5-dihydropyridazin-3-one (PubChem CID 22167843) has the molecular formula C12H12FN3O3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 6-(4-fluoro-3-nitrophenyl)-2,5-dimethyl-4,5-dihydropyridazin-3-one.

Molecular Properties

Compound Name6-(4-fluoro-3-nitrophenyl)-2,5-dimethyl-4,5-dihydropyridazin-3-one
PubChem CID22167843
Molecular FormulaC12H12FN3O3
Molecular Weight265.24 g/mol
Exact Mass265.09
IUPAC Name6-(4-fluoro-3-nitrophenyl)-2,5-dimethyl-4,5-dihydropyridazin-3-one
SMILESCC1CC(=O)N(C)N=C1c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H12FN3O3/c1-7-5-11(17)15(2)14-12(7)8-3-4-9(13)10(6-8)16(18)19/h3-4,6-7H,5H2,1-2H3
InChIKeyAARKJUUTZUYRKM-UHFFFAOYSA-N
XLogP1.94
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
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

6-[4-(4-fluorophenyl)phenyl]-2,5-dimethyl-4,5-dihydropyridazin-3-one
CID 20569972
3-(4-fluoro-3-nitrophenyl)-1-methylpyrazole-5-carboxylic acid
CID 84761093
1-fluoro-4-methylsulfanyl-2-nitrobenzene
CID 18509240
1-fluoro-4-(3-fluorophenyl)-2-nitrobenzene
CID 46312637
1-fluoro-4-iodo-2-nitrobenzene
CID 14590582
N-(4-fluoro-3-nitrophenyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 146125696
1,2,3-trichloro-5-(4-fluoro-3-nitrophenyl)benzene
CID 134628234
1-(4-fluoro-3-nitrophenyl)pyrrole-2,5-dione
CID 2783302
2-[4-(5-methyl-3-oxo-4,5-dihydro-2H-pyridin-6-yl)-2-nitrophenyl]guanidine
CID 158336808
1-(4-fluoro-3-nitrophenyl)-4-methyltetrazol-5-one
CID 58287202
3-[4-(3-aminopropylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 14459484
3-[4-(4-acetylpiperazin-1-yl)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 14459466

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-3-nitrophenyl)-2,5-dimethyl-4,5-dihydropyridazin-3-one?
The IUPAC name of 6-(4-fluoro-3-nitrophenyl)-2,5-dimethyl-4,5-dihydropyridazin-3-one (CID 22167843) is 6-(4-fluoro-3-nitrophenyl)-2,5-dimethyl-4,5-dihydropyridazin-3-one.
What is the SMILES notation for 6-(4-fluoro-3-nitrophenyl)-2,5-dimethyl-4,5-dihydropyridazin-3-one?
The canonical SMILES for 6-(4-fluoro-3-nitrophenyl)-2,5-dimethyl-4,5-dihydropyridazin-3-one is CC1CC(=O)N(C)N=C1c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 6-(4-fluoro-3-nitrophenyl)-2,5-dimethyl-4,5-dihydropyridazin-3-one?
The InChIKey is AARKJUUTZUYRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O3/c1-7-5-11(17)15(2)14-12(7)8-3-4-9(13)10(6-8)16(18)19/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 6-(4-fluoro-3-nitrophenyl)-2,5-dimethyl-4,5-dihydropyridazin-3-one?
6-(4-fluoro-3-nitrophenyl)-2,5-dimethyl-4,5-dihydropyridazin-3-one has a molecular weight of 265.24 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluoro-3-nitrophenyl)-2,5-dimethyl-4,5-dihydropyridazin-3-one is sourced from PubChem (CID 22167843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).