2-methoxy-3-phenylpropanenitrile

C10H11NO — CID 12729370

IUPAC2-methoxy-3-phenylpropanenitrile
SMILESCOC(C#N)Cc1ccccc1
InChIInChI=1S/C10H11NO/c1-12-10(8-11)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyGGUDJFPKTKWDDA-UHFFFAOYSA-N
MW161.20 g/mol
LogP1.77
Rot. Bonds3

About 2-methoxy-3-phenylpropanenitrile

2-methoxy-3-phenylpropanenitrile (PubChem CID 12729370) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 2-methoxy-3-phenylpropanenitrile.

Molecular Properties

Compound Name2-methoxy-3-phenylpropanenitrile
PubChem CID12729370
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name2-methoxy-3-phenylpropanenitrile
SMILESCOC(C#N)Cc1ccccc1
InChIInChI=1S/C10H11NO/c1-12-10(8-11)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyGGUDJFPKTKWDDA-UHFFFAOYSA-N
XLogP1.77
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-phenylpropanenitrile?
The IUPAC name of 2-methoxy-3-phenylpropanenitrile (CID 12729370) is 2-methoxy-3-phenylpropanenitrile.
What is the SMILES notation for 2-methoxy-3-phenylpropanenitrile?
The canonical SMILES for 2-methoxy-3-phenylpropanenitrile is COC(C#N)Cc1ccccc1.
What is the InChIKey of 2-methoxy-3-phenylpropanenitrile?
The InChIKey is GGUDJFPKTKWDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-12-10(8-11)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3.
What are the key properties of 2-methoxy-3-phenylpropanenitrile?
2-methoxy-3-phenylpropanenitrile has a molecular weight of 161.20 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-phenylpropanenitrile is sourced from PubChem (CID 12729370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).