(4,5-dichloro-6-oxopyridazin-1-yl)methyl 4-fluorobenzoate

C12H7Cl2FN2O3 — CID 1474462

IUPAC(4,5-dichloro-6-oxopyridazin-1-yl)methyl 4-fluorobenzoate
SMILESO=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccc(F)cc1
InChIInChI=1S/C12H7Cl2FN2O3/c13-9-5-16-17(11(18)10(9)14)6-20-12(19)7-1-3-8(15)4-2-7/h1-5H,6H2
InChIKeyYIGYFDAHCNYMIX-UHFFFAOYSA-N
MW317.10 g/mol
LogP2.50
Rot. Bonds3

About (4,5-dichloro-6-oxopyridazin-1-yl)methyl 4-fluorobenzoate

(4,5-dichloro-6-oxopyridazin-1-yl)methyl 4-fluorobenzoate (PubChem CID 1474462) has the molecular formula C12H7Cl2FN2O3 and a molecular weight of 317.10 g/mol. Its IUPAC name is (4,5-dichloro-6-oxopyridazin-1-yl)methyl 4-fluorobenzoate.

Molecular Properties

Compound Name(4,5-dichloro-6-oxopyridazin-1-yl)methyl 4-fluorobenzoate
PubChem CID1474462
Molecular FormulaC12H7Cl2FN2O3
Molecular Weight317.10 g/mol
Exact Mass315.98
IUPAC Name(4,5-dichloro-6-oxopyridazin-1-yl)methyl 4-fluorobenzoate
SMILESO=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccc(F)cc1
InChIInChI=1S/C12H7Cl2FN2O3/c13-9-5-16-17(11(18)10(9)14)6-20-12(19)7-1-3-8(15)4-2-7/h1-5H,6H2
InChIKeyYIGYFDAHCNYMIX-UHFFFAOYSA-N
XLogP2.50
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.10
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4,5-dichloro-6-oxopyridazin-1-yl)methyl 4-fluorobenzoate?
The IUPAC name of (4,5-dichloro-6-oxopyridazin-1-yl)methyl 4-fluorobenzoate (CID 1474462) is (4,5-dichloro-6-oxopyridazin-1-yl)methyl 4-fluorobenzoate.
What is the SMILES notation for (4,5-dichloro-6-oxopyridazin-1-yl)methyl 4-fluorobenzoate?
The canonical SMILES for (4,5-dichloro-6-oxopyridazin-1-yl)methyl 4-fluorobenzoate is O=C(OCn1ncc(Cl)c(Cl)c1=O)c1ccc(F)cc1.
What is the InChIKey of (4,5-dichloro-6-oxopyridazin-1-yl)methyl 4-fluorobenzoate?
The InChIKey is YIGYFDAHCNYMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2FN2O3/c13-9-5-16-17(11(18)10(9)14)6-20-12(19)7-1-3-8(15)4-2-7/h1-5H,6H2.
What are the key properties of (4,5-dichloro-6-oxopyridazin-1-yl)methyl 4-fluorobenzoate?
(4,5-dichloro-6-oxopyridazin-1-yl)methyl 4-fluorobenzoate has a molecular weight of 317.10 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dichloro-6-oxopyridazin-1-yl)methyl 4-fluorobenzoate is sourced from PubChem (CID 1474462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).