4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-5-chloro-1H-pyridazin-6-one

C13H12ClN3O3 — CID 18095772

IUPAC4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-5-chloro-1H-pyridazin-6-one
SMILESCN(Cc1ccc2c(c1)OCO2)c1cn[nH]c(=O)c1Cl
InChIInChI=1S/C13H12ClN3O3/c1-17(9-5-15-16-13(18)12(9)14)6-8-2-3-10-11(4-8)20-7-19-10/h2-5H,6-7H2,1H3,(H,16,18)
InChIKeyHATSAOCHFIDJIB-UHFFFAOYSA-N
MW293.71 g/mol
LogP1.79
Rot. Bonds3

About 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-5-chloro-1H-pyridazin-6-one

4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-5-chloro-1H-pyridazin-6-one (PubChem CID 18095772) has the molecular formula C13H12ClN3O3 and a molecular weight of 293.71 g/mol. Its IUPAC name is 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-5-chloro-1H-pyridazin-6-one
PubChem CID18095772
Molecular FormulaC13H12ClN3O3
Molecular Weight293.71 g/mol
Exact Mass293.06
IUPAC Name4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-5-chloro-1H-pyridazin-6-one
SMILESCN(Cc1ccc2c(c1)OCO2)c1cn[nH]c(=O)c1Cl
InChIInChI=1S/C13H12ClN3O3/c1-17(9-5-15-16-13(18)12(9)14)6-8-2-3-10-11(4-8)20-7-19-10/h2-5H,6-7H2,1H3,(H,16,18)
InChIKeyHATSAOCHFIDJIB-UHFFFAOYSA-N
XLogP1.79
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3(2H)-Pyridazinone, 5-(((3-butoxy-4-methoxyphenyl)methyl)amino)-4-chloro-6-ethoxy-
CID 3088338
4-chloro-5-((3,4-dimethoxyphenethyl)amino)pyridazin-3(2H)-one
CID 728312
3(2H)-Pyridazinone, 4-chloro-5-(((4-methoxy-3-propoxyphenyl)methyl)amino)-2-methyl-
CID 3065184
4-[[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]amino]-5-chloro-1H-pyridazin-6-one
CID 51099694
4-Chloro-5-[1-(3,4-dimethoxyphenyl)ethylamino]-2-methylpyridazin-3-one
CID 71940017
Nip 502
CID 130955
N-(1,3-benzodioxol-5-ylmethyl)-2-(4,5-dichloro-6-oxopyridazin-1-yl)propanamide
CID 4360341
N-(1,3-benzodioxol-5-ylmethyl)-1-(6-oxo-1H-pyridazin-4-yl)piperidine-4-carboxamide
CID 53202064
N-(1,3-benzodioxol-5-ylmethyl)-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-4-carboxamide
CID 53202127
N-[(2H-1,3-Benzodioxol-5-YL)methyl]-1-(6-oxo-1,6-dihydropyridazin-4-YL)pyrrolidine-3-carboxamide
CID 91909561
5-chloro-4-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1H-pyridazin-6-one
CID 18095631
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]acetamide
CID 28634716

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-5-chloro-1H-pyridazin-6-one (CID 18095772) is 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-5-chloro-1H-pyridazin-6-one is CN(Cc1ccc2c(c1)OCO2)c1cn[nH]c(=O)c1Cl.
What is the InChIKey of 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-5-chloro-1H-pyridazin-6-one?
The InChIKey is HATSAOCHFIDJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O3/c1-17(9-5-15-16-13(18)12(9)14)6-8-2-3-10-11(4-8)20-7-19-10/h2-5H,6-7H2,1H3,(H,16,18).
What are the key properties of 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-5-chloro-1H-pyridazin-6-one?
4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-5-chloro-1H-pyridazin-6-one has a molecular weight of 293.71 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 18095772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).