methyl 1-(3-fluoro-5-nitrophenyl)-4-oxopyridazine-3-carboxylate

C12H8FN3O5 — CID 107335673

IUPACmethyl 1-(3-fluoro-5-nitrophenyl)-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cc(F)cc([N+](=O)[O-])c2)ccc1=O
InChIInChI=1S/C12H8FN3O5/c1-21-12(18)11-10(17)2-3-15(14-11)8-4-7(13)5-9(6-8)16(19)20/h2-6H,1H3
InChIKeyUDVZXJQKMSBFIO-UHFFFAOYSA-N
MW293.21 g/mol
LogP1.07
Rot. Bonds3

About methyl 1-(3-fluoro-5-nitrophenyl)-4-oxopyridazine-3-carboxylate

methyl 1-(3-fluoro-5-nitrophenyl)-4-oxopyridazine-3-carboxylate (PubChem CID 107335673) has the molecular formula C12H8FN3O5 and a molecular weight of 293.21 g/mol. Its IUPAC name is methyl 1-(3-fluoro-5-nitrophenyl)-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-fluoro-5-nitrophenyl)-4-oxopyridazine-3-carboxylate
PubChem CID107335673
Molecular FormulaC12H8FN3O5
Molecular Weight293.21 g/mol
Exact Mass293.04
IUPAC Namemethyl 1-(3-fluoro-5-nitrophenyl)-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cc(F)cc([N+](=O)[O-])c2)ccc1=O
InChIInChI=1S/C12H8FN3O5/c1-21-12(18)11-10(17)2-3-15(14-11)8-4-7(13)5-9(6-8)16(19)20/h2-6H,1H3
InChIKeyUDVZXJQKMSBFIO-UHFFFAOYSA-N
XLogP1.07
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 1-(4-fluoro-3-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63981311
methyl 1-(4-fluoro-2-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63981095
methyl 1-(3-methyl-4-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63982812
methyl 1-(2-bromo-4-nitrophenyl)-4-oxopyridazine-3-carboxylate
CID 63980657
methyl 5-amino-1-(3-fluoro-5-nitrophenyl)-2-methylimidazole-4-carboxylate
CID 107335574
methyl 1-(4-fluoro-2-methylphenyl)-4-oxopyridazine-3-carboxylate
CID 63953235
methyl 1-(4-chlorophenyl)-4-oxopyridazine-3-carboxylate
CID 2764302
methyl 1-(4-iodophenyl)-4-oxopyridazine-3-carboxylate
CID 63953640
methyl 1-(3-ethoxyphenyl)-4-oxopyridazine-3-carboxylate
CID 63981532
1-(2,6-dichloro-4-nitrophenyl)-4-oxopyridazine-3-carboxylic acid
CID 63952807
1-(3-fluoro-5-nitrophenyl)imidazole
CID 80748579
ethyl 1-(3,5-dimethylphenyl)-4-oxopyridazine-3-carboxylate
CID 63952405

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-fluoro-5-nitrophenyl)-4-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 1-(3-fluoro-5-nitrophenyl)-4-oxopyridazine-3-carboxylate (CID 107335673) is methyl 1-(3-fluoro-5-nitrophenyl)-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-fluoro-5-nitrophenyl)-4-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(3-fluoro-5-nitrophenyl)-4-oxopyridazine-3-carboxylate is COC(=O)c1nn(-c2cc(F)cc([N+](=O)[O-])c2)ccc1=O.
What is the InChIKey of methyl 1-(3-fluoro-5-nitrophenyl)-4-oxopyridazine-3-carboxylate?
The InChIKey is UDVZXJQKMSBFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O5/c1-21-12(18)11-10(17)2-3-15(14-11)8-4-7(13)5-9(6-8)16(19)20/h2-6H,1H3.
What are the key properties of methyl 1-(3-fluoro-5-nitrophenyl)-4-oxopyridazine-3-carboxylate?
methyl 1-(3-fluoro-5-nitrophenyl)-4-oxopyridazine-3-carboxylate has a molecular weight of 293.21 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-fluoro-5-nitrophenyl)-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 107335673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).