2-phenylpropanenitrile

C9H9N — CID 15761

IUPAC2-phenylpropanenitrile
SMILESCC(C#N)c1ccccc1
InChIInChI=1S/C9H9N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,1H3
InChIKeyNVAOLENBKNECGF-UHFFFAOYSA-N
MW131.18 g/mol
LogP2.31
Rot. Bonds1

About 2-phenylpropanenitrile

2-phenylpropanenitrile (PubChem CID 15761) has the molecular formula C9H9N and a molecular weight of 131.18 g/mol. Its IUPAC name is 2-phenylpropanenitrile.

Molecular Properties

Compound Name2-phenylpropanenitrile
PubChem CID15761
Molecular FormulaC9H9N
Molecular Weight131.18 g/mol
Exact Mass131.07
IUPAC Name2-phenylpropanenitrile
SMILESCC(C#N)c1ccccc1
InChIInChI=1S/C9H9N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,1H3
InChIKeyNVAOLENBKNECGF-UHFFFAOYSA-N
XLogP2.31
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.18
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzonitrile
CID 7505
P-Cymene
CID 7463
Cumene
CID 7406
Phenylacetonitrile
CID 8794
Isobutylbenzene
CID 10870
Isophthalonitrile
CID 12276
M-Cymene
CID 10812
O-Cymene
CID 10703
Curcumene
CID 92139
1,3-Diisopropylbenzene
CID 7450
Sec-Butylbenzene
CID 8680
Bis(1-methylethyl)benzene
CID 11345

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropanenitrile?
The IUPAC name of 2-phenylpropanenitrile (CID 15761) is 2-phenylpropanenitrile.
What is the SMILES notation for 2-phenylpropanenitrile?
The canonical SMILES for 2-phenylpropanenitrile is CC(C#N)c1ccccc1.
What is the InChIKey of 2-phenylpropanenitrile?
The InChIKey is NVAOLENBKNECGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,1H3.
What are the key properties of 2-phenylpropanenitrile?
2-phenylpropanenitrile has a molecular weight of 131.18 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropanenitrile is sourced from PubChem (CID 15761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).