ethanol;2-phenylacetonitrile

C10H13NO — CID 70378956

IUPACethanol;2-phenylacetonitrile
SMILESCCO.N#CCc1ccccc1
InChIInChI=1S/C8H7N.C2H6O/c9-7-6-8-4-2-1-3-5-8;1-2-3/h1-5H,6H2;3H,2H2,1H3
InChIKeyLFUVVNLBLPDVAP-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.75
Rot. Bonds1

About ethanol;2-phenylacetonitrile

ethanol;2-phenylacetonitrile (PubChem CID 70378956) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is ethanol;2-phenylacetonitrile.

Molecular Properties

Compound Nameethanol;2-phenylacetonitrile
PubChem CID70378956
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Nameethanol;2-phenylacetonitrile
SMILESCCO.N#CCc1ccccc1
InChIInChI=1S/C8H7N.C2H6O/c9-7-6-8-4-2-1-3-5-8;1-2-3/h1-5H,6H2;3H,2H2,1H3
InChIKeyLFUVVNLBLPDVAP-UHFFFAOYSA-N
XLogP1.75
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 22408223
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2-[3-(N-phenylanilino)phenyl]acetonitrile
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2-[3-[[benzyl(ethyl)amino]methyl]phenyl]acetonitrile
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Frequently Asked Questions

What is the IUPAC name of ethanol;2-phenylacetonitrile?
The IUPAC name of ethanol;2-phenylacetonitrile (CID 70378956) is ethanol;2-phenylacetonitrile.
What is the SMILES notation for ethanol;2-phenylacetonitrile?
The canonical SMILES for ethanol;2-phenylacetonitrile is CCO.N#CCc1ccccc1.
What is the InChIKey of ethanol;2-phenylacetonitrile?
The InChIKey is LFUVVNLBLPDVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C2H6O/c9-7-6-8-4-2-1-3-5-8;1-2-3/h1-5H,6H2;3H,2H2,1H3.
What are the key properties of ethanol;2-phenylacetonitrile?
ethanol;2-phenylacetonitrile has a molecular weight of 163.22 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;2-phenylacetonitrile is sourced from PubChem (CID 70378956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).