3-[(E)-3-phenylprop-2-enoxy]propanenitrile

C12H13NO — CID 43128812

IUPAC3-[(E)-3-phenylprop-2-enoxy]propanenitrile
SMILESN#CCCOC/C=C/c1ccccc1
InChIInChI=1S/C12H13NO/c13-9-5-11-14-10-4-8-12-6-2-1-3-7-12/h1-4,6-8H,5,10-11H2/b8-4+
InChIKeyXTDIDVXUBHNUPB-XBXARRHUSA-N
MW187.24 g/mol
LogP2.63
Rot. Bonds5

About 3-[(E)-3-phenylprop-2-enoxy]propanenitrile

3-[(E)-3-phenylprop-2-enoxy]propanenitrile (PubChem CID 43128812) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-[(E)-3-phenylprop-2-enoxy]propanenitrile.

Molecular Properties

Compound Name3-[(E)-3-phenylprop-2-enoxy]propanenitrile
PubChem CID43128812
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name3-[(E)-3-phenylprop-2-enoxy]propanenitrile
SMILESN#CCCOC/C=C/c1ccccc1
InChIInChI=1S/C12H13NO/c13-9-5-11-14-10-4-8-12-6-2-1-3-7-12/h1-4,6-8H,5,10-11H2/b8-4+
InChIKeyXTDIDVXUBHNUPB-XBXARRHUSA-N
XLogP2.63
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-[4-[(E)-3-phenylprop-2-enoxy]butoxy]prop-1-enyl]benzene
CID 15531171
2-[(Z)-3-phenylprop-2-enoxy]ethanol
CID 11679907
3-(2-bromoethoxy)prop-1-enylbenzene
CID 72731799
[(Z)-3-prop-2-ynoxyprop-1-enyl]benzene
CID 129361921
3-nonoxyprop-1-enylbenzene
CID 91487084
5-(3-phenylprop-2-enoxy)pentan-1-amine
CID 76943765
3-henicosoxyprop-1-enylbenzene
CID 139660432
2-[[(E)-3-phenylprop-2-enoxy]methyl]benzonitrile
CID 43128816
[(E)-3-[(E)-4-iodobut-2-enoxy]prop-1-enyl]benzene
CID 135085265
[(E)-3-[(Z)-6-phenylhex-3-enoxy]prop-1-enyl]benzene
CID 56957260
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene
CID 15531172

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-phenylprop-2-enoxy]propanenitrile?
The IUPAC name of 3-[(E)-3-phenylprop-2-enoxy]propanenitrile (CID 43128812) is 3-[(E)-3-phenylprop-2-enoxy]propanenitrile.
What is the SMILES notation for 3-[(E)-3-phenylprop-2-enoxy]propanenitrile?
The canonical SMILES for 3-[(E)-3-phenylprop-2-enoxy]propanenitrile is N#CCCOC/C=C/c1ccccc1.
What is the InChIKey of 3-[(E)-3-phenylprop-2-enoxy]propanenitrile?
The InChIKey is XTDIDVXUBHNUPB-XBXARRHUSA-N. The full InChI is InChI=1S/C12H13NO/c13-9-5-11-14-10-4-8-12-6-2-1-3-7-12/h1-4,6-8H,5,10-11H2/b8-4+.
What are the key properties of 3-[(E)-3-phenylprop-2-enoxy]propanenitrile?
3-[(E)-3-phenylprop-2-enoxy]propanenitrile has a molecular weight of 187.24 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-phenylprop-2-enoxy]propanenitrile is sourced from PubChem (CID 43128812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).