3-(2,4,6-trimethylphenyl)prop-2-enenitrile

C12H13N — CID 54347343

IUPAC3-(2,4,6-trimethylphenyl)prop-2-enenitrile
SMILESCc1cc(C)c(C=CC#N)c(C)c1
InChIInChI=1S/C12H13N/c1-9-7-10(2)12(5-4-6-13)11(3)8-9/h4-5,7-8H,1-3H3
InChIKeyUDFISJYISOZLBT-UHFFFAOYSA-N
MW171.24 g/mol
LogP3.15
Rot. Bonds1

About 3-(2,4,6-trimethylphenyl)prop-2-enenitrile

3-(2,4,6-trimethylphenyl)prop-2-enenitrile (PubChem CID 54347343) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-(2,4,6-trimethylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,4,6-trimethylphenyl)prop-2-enenitrile
PubChem CID54347343
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name3-(2,4,6-trimethylphenyl)prop-2-enenitrile
SMILESCc1cc(C)c(C=CC#N)c(C)c1
InChIInChI=1S/C12H13N/c1-9-7-10(2)12(5-4-6-13)11(3)8-9/h4-5,7-8H,1-3H3
InChIKeyUDFISJYISOZLBT-UHFFFAOYSA-N
XLogP3.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.15
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 3-(2,4,6-trimethylphenyl)prop-2-enenitrile?
The IUPAC name of 3-(2,4,6-trimethylphenyl)prop-2-enenitrile (CID 54347343) is 3-(2,4,6-trimethylphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(2,4,6-trimethylphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(2,4,6-trimethylphenyl)prop-2-enenitrile is Cc1cc(C)c(C=CC#N)c(C)c1.
What is the InChIKey of 3-(2,4,6-trimethylphenyl)prop-2-enenitrile?
The InChIKey is UDFISJYISOZLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-9-7-10(2)12(5-4-6-13)11(3)8-9/h4-5,7-8H,1-3H3.
What are the key properties of 3-(2,4,6-trimethylphenyl)prop-2-enenitrile?
3-(2,4,6-trimethylphenyl)prop-2-enenitrile has a molecular weight of 171.24 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4,6-trimethylphenyl)prop-2-enenitrile is sourced from PubChem (CID 54347343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).