5-amino-2-tert-butyl-4-chloropyridazin-3-one

C8H12ClN3O — CID 20513819

IUPAC5-amino-2-tert-butyl-4-chloropyridazin-3-one
SMILESCC(C)(C)n1ncc(N)c(Cl)c1=O
InChIInChI=1S/C8H12ClN3O/c1-8(2,3)12-7(13)6(9)5(10)4-11-12/h4H,10H2,1-3H3
InChIKeyBZRMXBOTJIHNEZ-UHFFFAOYSA-N
MW201.66 g/mol
LogP1.23
Rot. Bonds

About 5-amino-2-tert-butyl-4-chloropyridazin-3-one

5-amino-2-tert-butyl-4-chloropyridazin-3-one (PubChem CID 20513819) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is 5-amino-2-tert-butyl-4-chloropyridazin-3-one.

Molecular Properties

Compound Name5-amino-2-tert-butyl-4-chloropyridazin-3-one
PubChem CID20513819
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC Name5-amino-2-tert-butyl-4-chloropyridazin-3-one
SMILESCC(C)(C)n1ncc(N)c(Cl)c1=O
InChIInChI=1S/C8H12ClN3O/c1-8(2,3)12-7(13)6(9)5(10)4-11-12/h4H,10H2,1-3H3
InChIKeyBZRMXBOTJIHNEZ-UHFFFAOYSA-N
XLogP1.23
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-tert-butyl-4-chloropyridazin-3-one?
The IUPAC name of 5-amino-2-tert-butyl-4-chloropyridazin-3-one (CID 20513819) is 5-amino-2-tert-butyl-4-chloropyridazin-3-one.
What is the SMILES notation for 5-amino-2-tert-butyl-4-chloropyridazin-3-one?
The canonical SMILES for 5-amino-2-tert-butyl-4-chloropyridazin-3-one is CC(C)(C)n1ncc(N)c(Cl)c1=O.
What is the InChIKey of 5-amino-2-tert-butyl-4-chloropyridazin-3-one?
The InChIKey is BZRMXBOTJIHNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O/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-2-tert-butyl-4-chloropyridazin-3-one?
5-amino-2-tert-butyl-4-chloropyridazin-3-one has a molecular weight of 201.66 g/mol, XLogP of 1.23, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-tert-butyl-4-chloropyridazin-3-one is sourced from PubChem (CID 20513819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).