4-[1-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one

C13H12ClN3O3 — CID 18142790

IUPAC4-[1-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one
SMILESCC(Nc1cn[nH]c(=O)c1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H12ClN3O3/c1-7(16-9-5-15-17-13(18)12(9)14)8-2-3-10-11(4-8)20-6-19-10/h2-5,7H,6H2,1H3,(H2,16,17,18)
InChIKeyFSHZBHLGFCVVAZ-UHFFFAOYSA-N
MW293.71 g/mol
LogP2.33
Rot. Bonds3

About 4-[1-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one

4-[1-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one (PubChem CID 18142790) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 4-[1-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[1-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one
PubChem CID18142790
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name4-[1-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one
SMILESCC(Nc1cn[nH]c(=O)c1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H12ClN3O3/c1-7(16-9-5-15-17-13(18)12(9)14)8-2-3-10-11(4-8)20-6-19-10/h2-5,7H,6H2,1H3,(H2,16,17,18)
InChIKeyFSHZBHLGFCVVAZ-UHFFFAOYSA-N
XLogP2.33
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-[1-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one (CID 18142790) is 4-[1-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-[1-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-[1-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one is CC(Nc1cn[nH]c(=O)c1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of 4-[1-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one?
The InChIKey is FSHZBHLGFCVVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-7(16-9-5-15-17-13(18)12(9)14)8-2-3-10-11(4-8)20-6-19-10/h2-5,7H,6H2,1H3,(H2,16,17,18).
What are the key properties of 4-[1-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one?
4-[1-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one has a molecular weight of 293.71 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 18142790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).