2-tert-butyl-4-chloro-5-methoxypyridazin-3-one

C9H13ClN2O2 — CID 796350

IUPAC2-tert-butyl-4-chloro-5-methoxypyridazin-3-one
SMILESCOc1cnn(C(C)(C)C)c(=O)c1Cl
InChIInChI=1S/C9H13ClN2O2/c1-9(2,3)12-8(13)7(10)6(14-4)5-11-12/h5H,1-4H3
InChIKeyVZYTYTZDOYRSMN-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.66
Rot. Bonds1

About 2-tert-butyl-4-chloro-5-methoxypyridazin-3-one

2-tert-butyl-4-chloro-5-methoxypyridazin-3-one (PubChem CID 796350) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-methoxypyridazin-3-one
PubChem CID796350
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name2-tert-butyl-4-chloro-5-methoxypyridazin-3-one
SMILESCOc1cnn(C(C)(C)C)c(=O)c1Cl
InChIInChI=1S/C9H13ClN2O2/c1-9(2,3)12-8(13)7(10)6(14-4)5-11-12/h5H,1-4H3
InChIKeyVZYTYTZDOYRSMN-UHFFFAOYSA-N
XLogP1.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-methoxypyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-methoxypyridazin-3-one (CID 796350) is 2-tert-butyl-4-chloro-5-methoxypyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-methoxypyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-methoxypyridazin-3-one is COc1cnn(C(C)(C)C)c(=O)c1Cl.
What is the InChIKey of 2-tert-butyl-4-chloro-5-methoxypyridazin-3-one?
The InChIKey is VZYTYTZDOYRSMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O2/c1-9(2,3)12-8(13)7(10)6(14-4)5-11-12/h5H,1-4H3.
What are the key properties of 2-tert-butyl-4-chloro-5-methoxypyridazin-3-one?
2-tert-butyl-4-chloro-5-methoxypyridazin-3-one has a molecular weight of 216.67 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-methoxypyridazin-3-one is sourced from PubChem (CID 796350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).