2-tert-butyl-5-chloro-4-prop-2-enylpyridazin-3-one

C11H15ClN2O — CID 70353710

IUPAC2-tert-butyl-5-chloro-4-prop-2-enylpyridazin-3-one
SMILESC=CCc1c(Cl)cnn(C(C)(C)C)c1=O
InChIInChI=1S/C11H15ClN2O/c1-5-6-8-9(12)7-13-14(10(8)15)11(2,3)4/h5,7H,1,6H2,2-4H3
InChIKeyZCBACOHYMYXGOW-UHFFFAOYSA-N
MW226.71 g/mol
LogP2.38
Rot. Bonds2

About 2-tert-butyl-5-chloro-4-prop-2-enylpyridazin-3-one

2-tert-butyl-5-chloro-4-prop-2-enylpyridazin-3-one (PubChem CID 70353710) has the molecular formula C11H15ClN2O and a molecular weight of 226.71 g/mol. Its IUPAC name is 2-tert-butyl-5-chloro-4-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-chloro-4-prop-2-enylpyridazin-3-one
PubChem CID70353710
Molecular FormulaC11H15ClN2O
Molecular Weight226.71 g/mol
Exact Mass226.09
IUPAC Name2-tert-butyl-5-chloro-4-prop-2-enylpyridazin-3-one
SMILESC=CCc1c(Cl)cnn(C(C)(C)C)c1=O
InChIInChI=1S/C11H15ClN2O/c1-5-6-8-9(12)7-13-14(10(8)15)11(2,3)4/h5,7H,1,6H2,2-4H3
InChIKeyZCBACOHYMYXGOW-UHFFFAOYSA-N
XLogP2.38
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-5-chloro-3-oxopyridazine-4-carbonitrile
CID 19081414
2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one
CID 54686946
2-tert-butyl-4,5-dimethylpyridazin-3-one
CID 58336945
5,13-ditert-butyl-2,9-dithia-5,6,12,13-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),6,11-tetraene-4,14-dione
CID 58564886
2-tert-butyl-4-chloro-5-[(4-phenylphenyl)methylsulfanyl]pyridazin-3-one
CID 13469257
2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethenylpyridazin-3-one
CID 22358133
2-tert-butyl-4-chloro-5-(2-phenylethylsulfanyl)pyridazin-3-one
CID 22358119
2-tert-butyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one
CID 71937201
5-(azocan-1-yl)-2-tert-butyl-4-chloropyridazin-3-one
CID 56800506
5-tert-butyl-1-[[4-(4-chlorobenzoyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-4-one
CID 18919212
1-tert-butyl-6-oxopyridazine-4-carbaldehyde
CID 84657350
2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one
CID 19807199

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-chloro-4-prop-2-enylpyridazin-3-one?
The IUPAC name of 2-tert-butyl-5-chloro-4-prop-2-enylpyridazin-3-one (CID 70353710) is 2-tert-butyl-5-chloro-4-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-5-chloro-4-prop-2-enylpyridazin-3-one?
The canonical SMILES for 2-tert-butyl-5-chloro-4-prop-2-enylpyridazin-3-one is C=CCc1c(Cl)cnn(C(C)(C)C)c1=O.
What is the InChIKey of 2-tert-butyl-5-chloro-4-prop-2-enylpyridazin-3-one?
The InChIKey is ZCBACOHYMYXGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O/c1-5-6-8-9(12)7-13-14(10(8)15)11(2,3)4/h5,7H,1,6H2,2-4H3.
What are the key properties of 2-tert-butyl-5-chloro-4-prop-2-enylpyridazin-3-one?
2-tert-butyl-5-chloro-4-prop-2-enylpyridazin-3-one has a molecular weight of 226.71 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-chloro-4-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 70353710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).