4-(4-ethylphenyl)but-3-enenitrile

C12H13N — CID 170799212

IUPAC4-(4-ethylphenyl)but-3-enenitrile
SMILESCCc1ccc(C=CCC#N)cc1
InChIInChI=1S/C12H13N/c1-2-11-6-8-12(9-7-11)5-3-4-10-13/h3,5-9H,2,4H2,1H3
InChIKeyUCJKPPYJBWNQRY-UHFFFAOYSA-N
MW171.24 g/mol
LogP3.18
Rot. Bonds3

About 4-(4-ethylphenyl)but-3-enenitrile

4-(4-ethylphenyl)but-3-enenitrile (PubChem CID 170799212) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 4-(4-ethylphenyl)but-3-enenitrile.

Molecular Properties

Compound Name4-(4-ethylphenyl)but-3-enenitrile
PubChem CID170799212
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name4-(4-ethylphenyl)but-3-enenitrile
SMILESCCc1ccc(C=CCC#N)cc1
InChIInChI=1S/C12H13N/c1-2-11-6-8-12(9-7-11)5-3-4-10-13/h3,5-9H,2,4H2,1H3
InChIKeyUCJKPPYJBWNQRY-UHFFFAOYSA-N
XLogP3.18
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenyl)but-3-enenitrile?
The IUPAC name of 4-(4-ethylphenyl)but-3-enenitrile (CID 170799212) is 4-(4-ethylphenyl)but-3-enenitrile.
What is the SMILES notation for 4-(4-ethylphenyl)but-3-enenitrile?
The canonical SMILES for 4-(4-ethylphenyl)but-3-enenitrile is CCc1ccc(C=CCC#N)cc1.
What is the InChIKey of 4-(4-ethylphenyl)but-3-enenitrile?
The InChIKey is UCJKPPYJBWNQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-2-11-6-8-12(9-7-11)5-3-4-10-13/h3,5-9H,2,4H2,1H3.
What are the key properties of 4-(4-ethylphenyl)but-3-enenitrile?
4-(4-ethylphenyl)but-3-enenitrile has a molecular weight of 171.24 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenyl)but-3-enenitrile is sourced from PubChem (CID 170799212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).