4-tert-butyl-5-chloro-1H-pyridazin-6-one

C8H11ClN2O — CID 170399645

IUPAC4-tert-butyl-5-chloro-1H-pyridazin-6-one
SMILESCC(C)(C)c1cn[nH]c(=O)c1Cl
InChIInChI=1S/C8H11ClN2O/c1-8(2,3)5-4-10-11-7(12)6(5)9/h4H,1-3H3,(H,11,12)
InChIKeyVHWRBUYMUTYAAA-UHFFFAOYSA-N
MW186.64 g/mol
LogP1.72
Rot. Bonds

About 4-tert-butyl-5-chloro-1H-pyridazin-6-one

4-tert-butyl-5-chloro-1H-pyridazin-6-one (PubChem CID 170399645) has the molecular formula C8H11ClN2O and a molecular weight of 186.64 g/mol. Its IUPAC name is 4-tert-butyl-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-tert-butyl-5-chloro-1H-pyridazin-6-one
PubChem CID170399645
Molecular FormulaC8H11ClN2O
Molecular Weight186.64 g/mol
Exact Mass186.06
IUPAC Name4-tert-butyl-5-chloro-1H-pyridazin-6-one
SMILESCC(C)(C)c1cn[nH]c(=O)c1Cl
InChIInChI=1S/C8H11ClN2O/c1-8(2,3)5-4-10-11-7(12)6(5)9/h4H,1-3H3,(H,11,12)
InChIKeyVHWRBUYMUTYAAA-UHFFFAOYSA-N
XLogP1.72
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-tert-butyl-5-chloro-1H-pyridazin-6-one (CID 170399645) is 4-tert-butyl-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-tert-butyl-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-tert-butyl-5-chloro-1H-pyridazin-6-one is CC(C)(C)c1cn[nH]c(=O)c1Cl.
What is the InChIKey of 4-tert-butyl-5-chloro-1H-pyridazin-6-one?
The InChIKey is VHWRBUYMUTYAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O/c1-8(2,3)5-4-10-11-7(12)6(5)9/h4H,1-3H3,(H,11,12).
What are the key properties of 4-tert-butyl-5-chloro-1H-pyridazin-6-one?
4-tert-butyl-5-chloro-1H-pyridazin-6-one has a molecular weight of 186.64 g/mol, XLogP of 1.72, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 170399645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).