4-(2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl)benzonitrile

C19H17N3 — CID 2732899

IUPAC4-(2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl)benzonitrile
SMILESCN1N=C2c3ccccc3CCC2C1c1ccc(C#N)cc1
InChIInChI=1S/C19H17N3/c1-22-19(15-8-6-13(12-20)7-9-15)17-11-10-14-4-2-3-5-16(14)18(17)21-22/h2-9,17,19H,10-11H2,1H3
InChIKeyCLQGFPUYYQAGDB-UHFFFAOYSA-N
MW287.37 g/mol
LogP3.51
Rot. Bonds1

About 4-(2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl)benzonitrile

4-(2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl)benzonitrile (PubChem CID 2732899) has the molecular formula C19H17N3 and a molecular weight of 287.37 g/mol. Its IUPAC name is 4-(2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl)benzonitrile
PubChem CID2732899
Molecular FormulaC19H17N3
Molecular Weight287.37 g/mol
Exact Mass287.14
IUPAC Name4-(2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl)benzonitrile
SMILESCN1N=C2c3ccccc3CCC2C1c1ccc(C#N)cc1
InChIInChI=1S/C19H17N3/c1-22-19(15-8-6-13(12-20)7-9-15)17-11-10-14-4-2-3-5-16(14)18(17)21-22/h2-9,17,19H,10-11H2,1H3
InChIKeyCLQGFPUYYQAGDB-UHFFFAOYSA-N
XLogP3.51
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl)benzonitrile?
The IUPAC name of 4-(2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl)benzonitrile (CID 2732899) is 4-(2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl)benzonitrile.
What is the SMILES notation for 4-(2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl)benzonitrile?
The canonical SMILES for 4-(2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl)benzonitrile is CN1N=C2c3ccccc3CCC2C1c1ccc(C#N)cc1.
What is the InChIKey of 4-(2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl)benzonitrile?
The InChIKey is CLQGFPUYYQAGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3/c1-22-19(15-8-6-13(12-20)7-9-15)17-11-10-14-4-2-3-5-16(14)18(17)21-22/h2-9,17,19H,10-11H2,1H3.
What are the key properties of 4-(2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl)benzonitrile?
4-(2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl)benzonitrile has a molecular weight of 287.37 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-3,3a,4,5-tetrahydrobenzo[g]indazol-3-yl)benzonitrile is sourced from PubChem (CID 2732899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).