5-amino-4-bromo-2-tert-butylpyridazin-3-one

C8H12BrN3O — CID 20513815

IUPAC5-amino-4-bromo-2-tert-butylpyridazin-3-one
SMILESCC(C)(C)n1ncc(N)c(Br)c1=O
InChIInChI=1S/C8H12BrN3O/c1-8(2,3)12-7(13)6(9)5(10)4-11-12/h4H,10H2,1-3H3
InChIKeyKNRHADPOAOEUNY-UHFFFAOYSA-N
MW246.11 g/mol
LogP1.34
Rot. Bonds

About 5-amino-4-bromo-2-tert-butylpyridazin-3-one

5-amino-4-bromo-2-tert-butylpyridazin-3-one (PubChem CID 20513815) has the molecular formula C8H12BrN3O and a molecular weight of 246.11 g/mol. Its IUPAC name is 5-amino-4-bromo-2-tert-butylpyridazin-3-one.

Molecular Properties

Compound Name5-amino-4-bromo-2-tert-butylpyridazin-3-one
PubChem CID20513815
Molecular FormulaC8H12BrN3O
Molecular Weight246.11 g/mol
Exact Mass245.02
IUPAC Name5-amino-4-bromo-2-tert-butylpyridazin-3-one
SMILESCC(C)(C)n1ncc(N)c(Br)c1=O
InChIInChI=1S/C8H12BrN3O/c1-8(2,3)12-7(13)6(9)5(10)4-11-12/h4H,10H2,1-3H3
InChIKeyKNRHADPOAOEUNY-UHFFFAOYSA-N
XLogP1.34
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-tert-butylpyridazin-3-one?
The IUPAC name of 5-amino-4-bromo-2-tert-butylpyridazin-3-one (CID 20513815) is 5-amino-4-bromo-2-tert-butylpyridazin-3-one.
What is the SMILES notation for 5-amino-4-bromo-2-tert-butylpyridazin-3-one?
The canonical SMILES for 5-amino-4-bromo-2-tert-butylpyridazin-3-one is CC(C)(C)n1ncc(N)c(Br)c1=O.
What is the InChIKey of 5-amino-4-bromo-2-tert-butylpyridazin-3-one?
The InChIKey is KNRHADPOAOEUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O/c1-8(2,3)12-7(13)6(9)5(10)4-11-12/h4H,10H2,1-3H3.
What are the key properties of 5-amino-4-bromo-2-tert-butylpyridazin-3-one?
5-amino-4-bromo-2-tert-butylpyridazin-3-one has a molecular weight of 246.11 g/mol, XLogP of 1.34, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-2-tert-butylpyridazin-3-one is sourced from PubChem (CID 20513815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).