2-(3,3,6-trimethyl-2H-inden-1-ylidene)pentanenitrile

C17H21N — CID 91149383

IUPAC2-(3,3,6-trimethyl-2H-inden-1-ylidene)pentanenitrile
SMILESCCCC(C#N)=C1CC(C)(C)c2ccc(C)cc21
InChIInChI=1S/C17H21N/c1-5-6-13(11-18)15-10-17(3,4)16-8-7-12(2)9-14(15)16/h7-9H,5-6,10H2,1-4H3
InChIKeyLFSAWZSYUYHFJU-UHFFFAOYSA-N
MW239.36 g/mol
LogP4.75
Rot. Bonds2

About 2-(3,3,6-trimethyl-2H-inden-1-ylidene)pentanenitrile

2-(3,3,6-trimethyl-2H-inden-1-ylidene)pentanenitrile (PubChem CID 91149383) has the molecular formula C17H21N and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-(3,3,6-trimethyl-2H-inden-1-ylidene)pentanenitrile.

Molecular Properties

Compound Name2-(3,3,6-trimethyl-2H-inden-1-ylidene)pentanenitrile
PubChem CID91149383
Molecular FormulaC17H21N
Molecular Weight239.36 g/mol
Exact Mass239.17
IUPAC Name2-(3,3,6-trimethyl-2H-inden-1-ylidene)pentanenitrile
SMILESCCCC(C#N)=C1CC(C)(C)c2ccc(C)cc21
InChIInChI=1S/C17H21N/c1-5-6-13(11-18)15-10-17(3,4)16-8-7-12(2)9-14(15)16/h7-9H,5-6,10H2,1-4H3
InChIKeyLFSAWZSYUYHFJU-UHFFFAOYSA-N
XLogP4.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,6-trimethyl-2H-inden-1-ylidene)pentanenitrile?
The IUPAC name of 2-(3,3,6-trimethyl-2H-inden-1-ylidene)pentanenitrile (CID 91149383) is 2-(3,3,6-trimethyl-2H-inden-1-ylidene)pentanenitrile.
What is the SMILES notation for 2-(3,3,6-trimethyl-2H-inden-1-ylidene)pentanenitrile?
The canonical SMILES for 2-(3,3,6-trimethyl-2H-inden-1-ylidene)pentanenitrile is CCCC(C#N)=C1CC(C)(C)c2ccc(C)cc21.
What is the InChIKey of 2-(3,3,6-trimethyl-2H-inden-1-ylidene)pentanenitrile?
The InChIKey is LFSAWZSYUYHFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N/c1-5-6-13(11-18)15-10-17(3,4)16-8-7-12(2)9-14(15)16/h7-9H,5-6,10H2,1-4H3.
What are the key properties of 2-(3,3,6-trimethyl-2H-inden-1-ylidene)pentanenitrile?
2-(3,3,6-trimethyl-2H-inden-1-ylidene)pentanenitrile has a molecular weight of 239.36 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,6-trimethyl-2H-inden-1-ylidene)pentanenitrile is sourced from PubChem (CID 91149383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).