2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzonitrile

C15H15N — CID 23016068

IUPAC2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzonitrile
SMILESCC1=CC(C)C(c2ccccc2C#N)=C1C
InChIInChI=1S/C15H15N/c1-10-8-11(2)15(12(10)3)14-7-5-4-6-13(14)9-16/h4-8,11H,1-3H3
InChIKeyCVNPVTOYXWHVLY-UHFFFAOYSA-N
MW209.29 g/mol
LogP3.93
Rot. Bonds1

About 2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzonitrile

2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzonitrile (PubChem CID 23016068) has the molecular formula C15H15N and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzonitrile.

Molecular Properties

Compound Name2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzonitrile
PubChem CID23016068
Molecular FormulaC15H15N
Molecular Weight209.29 g/mol
Exact Mass209.12
IUPAC Name2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzonitrile
SMILESCC1=CC(C)C(c2ccccc2C#N)=C1C
InChIInChI=1S/C15H15N/c1-10-8-11(2)15(12(10)3)14-7-5-4-6-13(14)9-16/h4-8,11H,1-3H3
InChIKeyCVNPVTOYXWHVLY-UHFFFAOYSA-N
XLogP3.93
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzonitrile?
The IUPAC name of 2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzonitrile (CID 23016068) is 2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzonitrile.
What is the SMILES notation for 2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzonitrile?
The canonical SMILES for 2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzonitrile is CC1=CC(C)C(c2ccccc2C#N)=C1C.
What is the InChIKey of 2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzonitrile?
The InChIKey is CVNPVTOYXWHVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N/c1-10-8-11(2)15(12(10)3)14-7-5-4-6-13(14)9-16/h4-8,11H,1-3H3.
What are the key properties of 2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzonitrile?
2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzonitrile has a molecular weight of 209.29 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3,5-trimethylcyclopenta-1,3-dien-1-yl)benzonitrile is sourced from PubChem (CID 23016068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).