2-methyl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile

C18H19N3O — CID 118214926

IUPAC2-methyl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile
SMILESCc1cc(-n2nc(C)c3c2CC(C)(C)CC3=O)ccc1C#N
InChIInChI=1S/C18H19N3O/c1-11-7-14(6-5-13(11)10-19)21-15-8-18(3,4)9-16(22)17(15)12(2)20-21/h5-7H,8-9H2,1-4H3
InChIKeyHSZDJLGQVHRYOL-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.52
Rot. Bonds1

About 2-methyl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile

2-methyl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile (PubChem CID 118214926) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-methyl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-methyl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile
PubChem CID118214926
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name2-methyl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile
SMILESCc1cc(-n2nc(C)c3c2CC(C)(C)CC3=O)ccc1C#N
InChIInChI=1S/C18H19N3O/c1-11-7-14(6-5-13(11)10-19)21-15-8-18(3,4)9-16(22)17(15)12(2)20-21/h5-7H,8-9H2,1-4H3
InChIKeyHSZDJLGQVHRYOL-UHFFFAOYSA-N
XLogP3.52
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile?
The IUPAC name of 2-methyl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile (CID 118214926) is 2-methyl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile.
What is the SMILES notation for 2-methyl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile?
The canonical SMILES for 2-methyl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile is Cc1cc(-n2nc(C)c3c2CC(C)(C)CC3=O)ccc1C#N.
What is the InChIKey of 2-methyl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile?
The InChIKey is HSZDJLGQVHRYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-11-7-14(6-5-13(11)10-19)21-15-8-18(3,4)9-16(22)17(15)12(2)20-21/h5-7H,8-9H2,1-4H3.
What are the key properties of 2-methyl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile?
2-methyl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile has a molecular weight of 293.37 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)benzonitrile is sourced from PubChem (CID 118214926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).