4,5-dichloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyridazin-3-one

C14H10Cl2N2O4 — CID 2548894

IUPAC4,5-dichloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyridazin-3-one
SMILESO=C(Cn1ncc(Cl)c(Cl)c1=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H10Cl2N2O4/c15-9-6-17-18(14(20)13(9)16)7-10(19)8-1-2-11-12(5-8)22-4-3-21-11/h1-2,5-6H,3-4,7H2
InChIKeyWQPTUGKJANOPHN-UHFFFAOYSA-N
MW341.15 g/mol
LogP2.20
Rot. Bonds3

About 4,5-dichloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyridazin-3-one

4,5-dichloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyridazin-3-one (PubChem CID 2548894) has the molecular formula C14H10Cl2N2O4 and a molecular weight of 341.15 g/mol. Its IUPAC name is 4,5-dichloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyridazin-3-one
PubChem CID2548894
Molecular FormulaC14H10Cl2N2O4
Molecular Weight341.15 g/mol
Exact Mass340.00
IUPAC Name4,5-dichloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyridazin-3-one
SMILESO=C(Cn1ncc(Cl)c(Cl)c1=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H10Cl2N2O4/c15-9-6-17-18(14(20)13(9)16)7-10(19)8-1-2-11-12(5-8)22-4-3-21-11/h1-2,5-6H,3-4,7H2
InChIKeyWQPTUGKJANOPHN-UHFFFAOYSA-N
XLogP2.20
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyridazin-3-one (CID 2548894) is 4,5-dichloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyridazin-3-one is O=C(Cn1ncc(Cl)c(Cl)c1=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4,5-dichloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyridazin-3-one?
The InChIKey is WQPTUGKJANOPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2O4/c15-9-6-17-18(14(20)13(9)16)7-10(19)8-1-2-11-12(5-8)22-4-3-21-11/h1-2,5-6H,3-4,7H2.
What are the key properties of 4,5-dichloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyridazin-3-one?
4,5-dichloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyridazin-3-one has a molecular weight of 341.15 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]pyridazin-3-one is sourced from PubChem (CID 2548894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).