[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

C13H11FN4O6 — CID 7211445

IUPAC[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESO=C1CCC(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)=NN1
InChIInChI=1S/C13H11FN4O6/c14-8-2-1-7(18(22)23)5-10(8)15-12(20)6-24-13(21)9-3-4-11(19)17-16-9/h1-2,5H,3-4,6H2,(H,15,20)(H,17,19)
InChIKeyAJHWVAINVNLYAF-UHFFFAOYSA-N
MW338.25 g/mol
LogP0.48
Rot. Bonds5

About [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (PubChem CID 7211445) has the molecular formula C13H11FN4O6 and a molecular weight of 338.25 g/mol. Its IUPAC name is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.

Molecular Properties

Compound Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
PubChem CID7211445
Molecular FormulaC13H11FN4O6
Molecular Weight338.25 g/mol
Exact Mass338.07
IUPAC Name[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
SMILESO=C1CCC(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)=NN1
InChIInChI=1S/C13H11FN4O6/c14-8-2-1-7(18(22)23)5-10(8)15-12(20)6-24-13(21)9-3-4-11(19)17-16-9/h1-2,5H,3-4,6H2,(H,15,20)(H,17,19)
InChIKeyAJHWVAINVNLYAF-UHFFFAOYSA-N
XLogP0.48
TPSA140.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 50.48
H-Bond Donors ≤ 52
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

[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506674
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531065
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2505089
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2518378
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 2497620
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146952
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 1H-indole-2-carboxylate
CID 7466226
[2-oxo-2-(2-phenylanilino)ethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7194941
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508455
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2630963
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615056
[2-(3,4-dimethylanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7203166

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The IUPAC name of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate (CID 7211445) is [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate.
What is the SMILES notation for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The canonical SMILES for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is O=C1CCC(C(=O)OCC(=O)Nc2cc([N+](=O)[O-])ccc2F)=NN1.
What is the InChIKey of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
The InChIKey is AJHWVAINVNLYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O6/c14-8-2-1-7(18(22)23)5-10(8)15-12(20)6-24-13(21)9-3-4-11(19)17-16-9/h1-2,5H,3-4,6H2,(H,15,20)(H,17,19).
What are the key properties of [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate?
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate has a molecular weight of 338.25 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate is sourced from PubChem (CID 7211445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).