2-phenylmethoxyacetonitrile

C9H9NO — CID 3398610

IUPAC2-phenylmethoxyacetonitrile
SMILESN#CCOCc1ccccc1
InChIInChI=1S/C9H9NO/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,7-8H2
InChIKeyGGPBLVPUGZMOPT-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.73
Rot. Bonds3

About 2-phenylmethoxyacetonitrile

2-phenylmethoxyacetonitrile (PubChem CID 3398610) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 2-phenylmethoxyacetonitrile.

Molecular Properties

Compound Name2-phenylmethoxyacetonitrile
PubChem CID3398610
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name2-phenylmethoxyacetonitrile
SMILESN#CCOCc1ccccc1
InChIInChI=1S/C9H9NO/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,7-8H2
InChIKeyGGPBLVPUGZMOPT-UHFFFAOYSA-N
XLogP1.73
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxyacetonitrile?
The IUPAC name of 2-phenylmethoxyacetonitrile (CID 3398610) is 2-phenylmethoxyacetonitrile.
What is the SMILES notation for 2-phenylmethoxyacetonitrile?
The canonical SMILES for 2-phenylmethoxyacetonitrile is N#CCOCc1ccccc1.
What is the InChIKey of 2-phenylmethoxyacetonitrile?
The InChIKey is GGPBLVPUGZMOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5H,7-8H2.
What are the key properties of 2-phenylmethoxyacetonitrile?
2-phenylmethoxyacetonitrile has a molecular weight of 147.18 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxyacetonitrile is sourced from PubChem (CID 3398610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).