(E)-4-(2,5-dimethylphenyl)but-3-enenitrile

C12H13N — CID 83695516

IUPAC(E)-4-(2,5-dimethylphenyl)but-3-enenitrile
SMILESCc1ccc(C)c(/C=C/CC#N)c1
InChIInChI=1S/C12H13N/c1-10-6-7-11(2)12(9-10)5-3-4-8-13/h3,5-7,9H,4H2,1-2H3/b5-3+
InChIKeyIXIIVGDSTYRJFG-HWKANZROSA-N
MW171.24 g/mol
LogP3.23
Rot. Bonds2

About (E)-4-(2,5-dimethylphenyl)but-3-enenitrile

(E)-4-(2,5-dimethylphenyl)but-3-enenitrile (PubChem CID 83695516) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is (E)-4-(2,5-dimethylphenyl)but-3-enenitrile.

Molecular Properties

Compound Name(E)-4-(2,5-dimethylphenyl)but-3-enenitrile
PubChem CID83695516
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name(E)-4-(2,5-dimethylphenyl)but-3-enenitrile
SMILESCc1ccc(C)c(/C=C/CC#N)c1
InChIInChI=1S/C12H13N/c1-10-6-7-11(2)12(9-10)5-3-4-8-13/h3,5-7,9H,4H2,1-2H3/b5-3+
InChIKeyIXIIVGDSTYRJFG-HWKANZROSA-N
XLogP3.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,5-dimethylphenyl)but-3-enenitrile?
The IUPAC name of (E)-4-(2,5-dimethylphenyl)but-3-enenitrile (CID 83695516) is (E)-4-(2,5-dimethylphenyl)but-3-enenitrile.
What is the SMILES notation for (E)-4-(2,5-dimethylphenyl)but-3-enenitrile?
The canonical SMILES for (E)-4-(2,5-dimethylphenyl)but-3-enenitrile is Cc1ccc(C)c(/C=C/CC#N)c1.
What is the InChIKey of (E)-4-(2,5-dimethylphenyl)but-3-enenitrile?
The InChIKey is IXIIVGDSTYRJFG-HWKANZROSA-N. The full InChI is InChI=1S/C12H13N/c1-10-6-7-11(2)12(9-10)5-3-4-8-13/h3,5-7,9H,4H2,1-2H3/b5-3+.
What are the key properties of (E)-4-(2,5-dimethylphenyl)but-3-enenitrile?
(E)-4-(2,5-dimethylphenyl)but-3-enenitrile has a molecular weight of 171.24 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,5-dimethylphenyl)but-3-enenitrile is sourced from PubChem (CID 83695516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).