3-oxo-2-phenylbutanenitrile

C10H9NO — CID 20547

IUPAC3-oxo-2-phenylbutanenitrile
SMILESCC(=O)C(C#N)c1ccccc1
InChIInChI=1S/C10H9NO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3
InChIKeyKHNWFTMUBKJWRZ-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.88
Rot. Bonds2

About 3-oxo-2-phenylbutanenitrile

3-oxo-2-phenylbutanenitrile (PubChem CID 20547) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 3-oxo-2-phenylbutanenitrile.

Molecular Properties

Compound Name3-oxo-2-phenylbutanenitrile
PubChem CID20547
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name3-oxo-2-phenylbutanenitrile
SMILESCC(=O)C(C#N)c1ccccc1
InChIInChI=1S/C10H9NO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3
InChIKeyKHNWFTMUBKJWRZ-UHFFFAOYSA-N
XLogP1.88
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-phenylbutanenitrile?
The IUPAC name of 3-oxo-2-phenylbutanenitrile (CID 20547) is 3-oxo-2-phenylbutanenitrile.
What is the SMILES notation for 3-oxo-2-phenylbutanenitrile?
The canonical SMILES for 3-oxo-2-phenylbutanenitrile is CC(=O)C(C#N)c1ccccc1.
What is the InChIKey of 3-oxo-2-phenylbutanenitrile?
The InChIKey is KHNWFTMUBKJWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c1-8(12)10(7-11)9-5-3-2-4-6-9/h2-6,10H,1H3.
What are the key properties of 3-oxo-2-phenylbutanenitrile?
3-oxo-2-phenylbutanenitrile has a molecular weight of 159.19 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-phenylbutanenitrile is sourced from PubChem (CID 20547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).