2-(4-methylpentan-2-yl)-4-propan-2-ylpyridazin-3-one

C13H22N2O — CID 90726448

IUPAC2-(4-methylpentan-2-yl)-4-propan-2-ylpyridazin-3-one
SMILESCC(C)CC(C)n1nccc(C(C)C)c1=O
InChIInChI=1S/C13H22N2O/c1-9(2)8-11(5)15-13(16)12(10(3)4)6-7-14-15/h6-7,9-11H,8H2,1-5H3
InChIKeyBQZMHNWCLNYNHO-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.97
Rot. Bonds4

About 2-(4-methylpentan-2-yl)-4-propan-2-ylpyridazin-3-one

2-(4-methylpentan-2-yl)-4-propan-2-ylpyridazin-3-one (PubChem CID 90726448) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-(4-methylpentan-2-yl)-4-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name2-(4-methylpentan-2-yl)-4-propan-2-ylpyridazin-3-one
PubChem CID90726448
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name2-(4-methylpentan-2-yl)-4-propan-2-ylpyridazin-3-one
SMILESCC(C)CC(C)n1nccc(C(C)C)c1=O
InChIInChI=1S/C13H22N2O/c1-9(2)8-11(5)15-13(16)12(10(3)4)6-7-14-15/h6-7,9-11H,8H2,1-5H3
InChIKeyBQZMHNWCLNYNHO-UHFFFAOYSA-N
XLogP2.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2-Difluoroethyl)-4-propan-2-ylpyridazin-3-one
CID 178099321
4-Propan-2-yl-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 178099526
6-Methyl-2,4-di(propan-2-yl)pyridazin-3-one
CID 15054347
6-Methyl-2,4,5-tri(propan-2-yl)pyridazin-3-one
CID 15054348
6-Chloro-2,4-di(propan-2-yl)pyridazin-3-one
CID 58567483
2-Tert-butyl-4-propan-2-ylpyridazin-3-one
CID 59802706
2,4-Di(propan-2-yl)pyridazin-3-one
CID 60102693
2,4-Ditert-butylpyridazin-3-one
CID 60109441
6-Methoxy-2,4-di(propan-2-yl)pyridazin-3-one
CID 67478014
4-(2,2-Dimethylpropyl)-2-methylpyridazin-3-one
CID 89562066
4-Ethyl-2-methylpyridazin-3-one
CID 89563038
2,4-Diethylpyridazin-3-one
CID 89749475

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpentan-2-yl)-4-propan-2-ylpyridazin-3-one?
The IUPAC name of 2-(4-methylpentan-2-yl)-4-propan-2-ylpyridazin-3-one (CID 90726448) is 2-(4-methylpentan-2-yl)-4-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 2-(4-methylpentan-2-yl)-4-propan-2-ylpyridazin-3-one?
The canonical SMILES for 2-(4-methylpentan-2-yl)-4-propan-2-ylpyridazin-3-one is CC(C)CC(C)n1nccc(C(C)C)c1=O.
What is the InChIKey of 2-(4-methylpentan-2-yl)-4-propan-2-ylpyridazin-3-one?
The InChIKey is BQZMHNWCLNYNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-9(2)8-11(5)15-13(16)12(10(3)4)6-7-14-15/h6-7,9-11H,8H2,1-5H3.
What are the key properties of 2-(4-methylpentan-2-yl)-4-propan-2-ylpyridazin-3-one?
2-(4-methylpentan-2-yl)-4-propan-2-ylpyridazin-3-one has a molecular weight of 222.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpentan-2-yl)-4-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 90726448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).