3-phenylpropanenitrile

C9H9N — CID 12581

IUPAC3-phenylpropanenitrile
SMILESN#CCCc1ccccc1
InChIInChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
InChIKeyACRWYXSKEHUQDB-UHFFFAOYSA-N
MW131.18 g/mol
LogP2.14
Rot. Bonds2

About 3-phenylpropanenitrile

3-phenylpropanenitrile (PubChem CID 12581) has the molecular formula C9H9N and a molecular weight of 131.18 g/mol. Its IUPAC name is 3-phenylpropanenitrile.

Molecular Properties

Compound Name3-phenylpropanenitrile
PubChem CID12581
Molecular FormulaC9H9N
Molecular Weight131.18 g/mol
Exact Mass131.07
IUPAC Name3-phenylpropanenitrile
SMILESN#CCCc1ccccc1
InChIInChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2
InChIKeyACRWYXSKEHUQDB-UHFFFAOYSA-N
XLogP2.14
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropanenitrile?
The IUPAC name of 3-phenylpropanenitrile (CID 12581) is 3-phenylpropanenitrile.
What is the SMILES notation for 3-phenylpropanenitrile?
The canonical SMILES for 3-phenylpropanenitrile is N#CCCc1ccccc1.
What is the InChIKey of 3-phenylpropanenitrile?
The InChIKey is ACRWYXSKEHUQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2.
What are the key properties of 3-phenylpropanenitrile?
3-phenylpropanenitrile has a molecular weight of 131.18 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropanenitrile is sourced from PubChem (CID 12581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).