4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one

C13H12ClN3O3 — CID 18095767

IUPAC4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NCCc2ccc3c(c2)OCO3)c1Cl
InChIInChI=1S/C13H12ClN3O3/c14-12-9(6-16-17-13(12)18)15-4-3-8-1-2-10-11(5-8)20-7-19-10/h1-2,5-6H,3-4,7H2,(H2,15,17,18)
InChIKeyQTLCSOCHEGFMDY-UHFFFAOYSA-N
MW293.71 g/mol
LogP1.81
Rot. Bonds4

About 4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one

4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one (PubChem CID 18095767) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one
PubChem CID18095767
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NCCc2ccc3c(c2)OCO3)c1Cl
InChIInChI=1S/C13H12ClN3O3/c14-12-9(6-16-17-13(12)18)15-4-3-8-1-2-10-11(5-8)20-7-19-10/h1-2,5-6H,3-4,7H2,(H2,15,17,18)
InChIKeyQTLCSOCHEGFMDY-UHFFFAOYSA-N
XLogP1.81
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one (CID 18095767) is 4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one is O=c1[nH]ncc(NCCc2ccc3c(c2)OCO3)c1Cl.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one?
The InChIKey is QTLCSOCHEGFMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c14-12-9(6-16-17-13(12)18)15-4-3-8-1-2-10-11(5-8)20-7-19-10/h1-2,5-6H,3-4,7H2,(H2,15,17,18).
What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one?
4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one has a molecular weight of 293.71 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 18095767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).