(3-fluorophenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate

C13H11FN2O3 — CID 55520819

IUPAC(3-fluorophenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCn1nc(C(=O)OCc2cccc(F)c2)ccc1=O
InChIInChI=1S/C13H11FN2O3/c1-16-12(17)6-5-11(15-16)13(18)19-8-9-3-2-4-10(14)7-9/h2-7H,8H2,1H3
InChIKeyIFJIBVPYGPJSHB-UHFFFAOYSA-N
MW262.24 g/mol
LogP1.28
Rot. Bonds3

About (3-fluorophenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate

(3-fluorophenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate (PubChem CID 55520819) has the molecular formula C13H11FN2O3 and a molecular weight of 262.24 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
PubChem CID55520819
Molecular FormulaC13H11FN2O3
Molecular Weight262.24 g/mol
Exact Mass262.08
IUPAC Name(3-fluorophenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCn1nc(C(=O)OCc2cccc(F)c2)ccc1=O
InChIInChI=1S/C13H11FN2O3/c1-16-12(17)6-5-11(15-16)13(18)19-8-9-3-2-4-10(14)7-9/h2-7H,8H2,1H3
InChIKeyIFJIBVPYGPJSHB-UHFFFAOYSA-N
XLogP1.28
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of (3-fluorophenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate (CID 55520819) is (3-fluorophenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for (3-fluorophenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for (3-fluorophenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate is Cn1nc(C(=O)OCc2cccc(F)c2)ccc1=O.
What is the InChIKey of (3-fluorophenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate?
The InChIKey is IFJIBVPYGPJSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3/c1-16-12(17)6-5-11(15-16)13(18)19-8-9-3-2-4-10(14)7-9/h2-7H,8H2,1H3.
What are the key properties of (3-fluorophenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate?
(3-fluorophenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate has a molecular weight of 262.24 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 1-methyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 55520819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).