3-phenylmethoxypentanenitrile

C12H15NO — CID 11355954

IUPAC3-phenylmethoxypentanenitrile
SMILESCCC(CC#N)OCc1ccccc1
InChIInChI=1S/C12H15NO/c1-2-12(8-9-13)14-10-11-6-4-3-5-7-11/h3-7,12H,2,8,10H2,1H3
InChIKeyWNDFDZQBJKVXSU-UHFFFAOYSA-N
MW189.26 g/mol
LogP2.90
Rot. Bonds5

About 3-phenylmethoxypentanenitrile

3-phenylmethoxypentanenitrile (PubChem CID 11355954) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 3-phenylmethoxypentanenitrile.

Molecular Properties

Compound Name3-phenylmethoxypentanenitrile
PubChem CID11355954
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name3-phenylmethoxypentanenitrile
SMILESCCC(CC#N)OCc1ccccc1
InChIInChI=1S/C12H15NO/c1-2-12(8-9-13)14-10-11-6-4-3-5-7-11/h3-7,12H,2,8,10H2,1H3
InChIKeyWNDFDZQBJKVXSU-UHFFFAOYSA-N
XLogP2.90
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxypentanenitrile?
The IUPAC name of 3-phenylmethoxypentanenitrile (CID 11355954) is 3-phenylmethoxypentanenitrile.
What is the SMILES notation for 3-phenylmethoxypentanenitrile?
The canonical SMILES for 3-phenylmethoxypentanenitrile is CCC(CC#N)OCc1ccccc1.
What is the InChIKey of 3-phenylmethoxypentanenitrile?
The InChIKey is WNDFDZQBJKVXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-12(8-9-13)14-10-11-6-4-3-5-7-11/h3-7,12H,2,8,10H2,1H3.
What are the key properties of 3-phenylmethoxypentanenitrile?
3-phenylmethoxypentanenitrile has a molecular weight of 189.26 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxypentanenitrile is sourced from PubChem (CID 11355954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).