4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-5-chloro-1H-pyridazin-6-one

C12H9BrClN3O3 — CID 47078603

IUPAC4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-5-chloro-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NCc2cc(Br)c3c(c2)OCO3)c1Cl
InChIInChI=1S/C12H9BrClN3O3/c13-7-1-6(2-9-11(7)20-5-19-9)3-15-8-4-16-17-12(18)10(8)14/h1-2,4H,3,5H2,(H2,15,17,18)
InChIKeyZAKDIGYPKKAFHI-UHFFFAOYSA-N
MW358.58 g/mol
LogP2.53
Rot. Bonds3

About 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-5-chloro-1H-pyridazin-6-one

4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-5-chloro-1H-pyridazin-6-one (PubChem CID 47078603) has the molecular formula C12H9BrClN3O3 and a molecular weight of 358.58 g/mol. Its IUPAC name is 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-5-chloro-1H-pyridazin-6-one
PubChem CID47078603
Molecular FormulaC12H9BrClN3O3
Molecular Weight358.58 g/mol
Exact Mass356.95
IUPAC Name4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-5-chloro-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NCc2cc(Br)c3c(c2)OCO3)c1Cl
InChIInChI=1S/C12H9BrClN3O3/c13-7-1-6(2-9-11(7)20-5-19-9)3-15-8-4-16-17-12(18)10(8)14/h1-2,4H,3,5H2,(H2,15,17,18)
InChIKeyZAKDIGYPKKAFHI-UHFFFAOYSA-N
XLogP2.53
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.58
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-5-chloro-1H-pyridazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(1,3-benzodioxol-4-ylmethylamino)-5-chloro-1H-pyridazin-6-one
CID 47357827
5-(1,3-Benzodioxol-5-ylmethylamino)-4-chloro-2-propan-2-ylpyridazin-3-one
CID 13853975
5-(1,3-Benzodioxol-5-ylmethylamino)-4-chloro-2-propylpyridazin-3-one
CID 154322666
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-5-chloro-1H-pyridazin-6-one
CID 3653568
4-[(2Z)-2-[(7-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-5-chloro-1H-pyridazin-6-one
CID 8173667
4-[(2Z)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]hydrazinyl]-5-chloro-1H-pyridazin-6-one
CID 8173675
2-[(6-Bromo-1,3-benzodioxol-5-yl)methyl]-4,5-dichloropyridazin-3-one
CID 8275276
4-[2-(2-bromo-4,5-dimethoxyphenyl)ethylamino]-5-chloro-1H-pyridazin-6-one
CID 17393966
4-(1,3-benzodioxol-5-ylmethylamino)-5-chloro-1H-pyridazin-6-one
CID 18094979
4-[2-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one
CID 18095767
4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-5-chloro-1H-pyridazin-6-one
CID 18095772
4-[1-(1,3-benzodioxol-5-yl)ethylamino]-5-chloro-1H-pyridazin-6-one
CID 18142790

Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-5-chloro-1H-pyridazin-6-one (CID 47078603) is 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-5-chloro-1H-pyridazin-6-one is O=c1[nH]ncc(NCc2cc(Br)c3c(c2)OCO3)c1Cl.
What is the InChIKey of 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-5-chloro-1H-pyridazin-6-one?
The InChIKey is ZAKDIGYPKKAFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN3O3/c13-7-1-6(2-9-11(7)20-5-19-9)3-15-8-4-16-17-12(18)10(8)14/h1-2,4H,3,5H2,(H2,15,17,18).
What are the key properties of 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-5-chloro-1H-pyridazin-6-one?
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-5-chloro-1H-pyridazin-6-one has a molecular weight of 358.58 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 47078603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).