5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyridazin-6-one

C9H12BrN3O3S — CID 114386200

IUPAC5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NCC2CCCS2(=O)=O)c1Br
InChIInChI=1S/C9H12BrN3O3S/c10-8-7(5-12-13-9(8)14)11-4-6-2-1-3-17(6,15)16/h5-6H,1-4H2,(H2,11,13,14)
InChIKeyIWFMCIOJJBEODZ-UHFFFAOYSA-N
MW322.18 g/mol
LogP0.52
Rot. Bonds3

About 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyridazin-6-one

5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyridazin-6-one (PubChem CID 114386200) has the molecular formula C9H12BrN3O3S and a molecular weight of 322.18 g/mol. Its IUPAC name is 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyridazin-6-one
PubChem CID114386200
Molecular FormulaC9H12BrN3O3S
Molecular Weight322.18 g/mol
Exact Mass320.98
IUPAC Name5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NCC2CCCS2(=O)=O)c1Br
InChIInChI=1S/C9H12BrN3O3S/c10-8-7(5-12-13-9(8)14)11-4-6-2-1-3-17(6,15)16/h5-6H,1-4H2,(H2,11,13,14)
InChIKeyIWFMCIOJJBEODZ-UHFFFAOYSA-N
XLogP0.52
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.18
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-[(1-ethylpyrrolidin-2-yl)methylamino]-1H-pyridazin-6-one
CID 115576964
4-bromo-1-N-[(1,1-dioxothiolan-2-yl)methyl]benzene-1,2-diamine
CID 81038671
2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]-4-(trifluoromethyl)aniline
CID 115511804
4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136956953
N-[(1,1-dioxothiolan-2-yl)methyl]-3-nitropyridin-4-amine
CID 81039958
5-bromo-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-methylpyrimidine-2,4-diamine
CID 91661721
5-bromo-4-(2,3-dimethylbutylamino)-1H-pyridazin-6-one
CID 114386132
5-bromo-4-[(2-methoxycyclopentyl)amino]-1H-pyridazin-6-one
CID 114386050
methyl 2-[(5-bromo-6-oxo-1H-pyridazin-4-yl)amino]acetate
CID 114385913
4-N-[(1,1-dioxothiolan-2-yl)methyl]-6-N-ethyl-2-methylpyrimidine-4,6-diamine
CID 81047206
5-bromo-4-[(3-ethyl-2-methylcyclopentyl)amino]-1H-pyridazin-6-one
CID 114386141
N-[(1,1-dioxothiolan-2-yl)methyl]pyridin-2-amine
CID 81040808

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyridazin-6-one (CID 114386200) is 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyridazin-6-one is O=c1[nH]ncc(NCC2CCCS2(=O)=O)c1Br.
What is the InChIKey of 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyridazin-6-one?
The InChIKey is IWFMCIOJJBEODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O3S/c10-8-7(5-12-13-9(8)14)11-4-6-2-1-3-17(6,15)16/h5-6H,1-4H2,(H2,11,13,14).
What are the key properties of 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyridazin-6-one?
5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyridazin-6-one has a molecular weight of 322.18 g/mol, XLogP of 0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(1,1-dioxothiolan-2-yl)methylamino]-1H-pyridazin-6-one is sourced from PubChem (CID 114386200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).