2-[4-(diethoxymethyl)phenyl]acetonitrile

C13H17NO2 — CID 170886209

IUPAC2-[4-(diethoxymethyl)phenyl]acetonitrile
SMILESCCOC(OCC)c1ccc(CC#N)cc1
InChIInChI=1S/C13H17NO2/c1-3-15-13(16-4-2)12-7-5-11(6-8-12)9-10-14/h5-8,13H,3-4,9H2,1-2H3
InChIKeyWMGZUYGEMLKLOC-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.82
Rot. Bonds6

About 2-[4-(diethoxymethyl)phenyl]acetonitrile

2-[4-(diethoxymethyl)phenyl]acetonitrile (PubChem CID 170886209) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-[4-(diethoxymethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(diethoxymethyl)phenyl]acetonitrile
PubChem CID170886209
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-[4-(diethoxymethyl)phenyl]acetonitrile
SMILESCCOC(OCC)c1ccc(CC#N)cc1
InChIInChI=1S/C13H17NO2/c1-3-15-13(16-4-2)12-7-5-11(6-8-12)9-10-14/h5-8,13H,3-4,9H2,1-2H3
InChIKeyWMGZUYGEMLKLOC-UHFFFAOYSA-N
XLogP2.82
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethoxymethyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(diethoxymethyl)phenyl]acetonitrile (CID 170886209) is 2-[4-(diethoxymethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(diethoxymethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(diethoxymethyl)phenyl]acetonitrile is CCOC(OCC)c1ccc(CC#N)cc1.
What is the InChIKey of 2-[4-(diethoxymethyl)phenyl]acetonitrile?
The InChIKey is WMGZUYGEMLKLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-15-13(16-4-2)12-7-5-11(6-8-12)9-10-14/h5-8,13H,3-4,9H2,1-2H3.
What are the key properties of 2-[4-(diethoxymethyl)phenyl]acetonitrile?
2-[4-(diethoxymethyl)phenyl]acetonitrile has a molecular weight of 219.28 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethoxymethyl)phenyl]acetonitrile is sourced from PubChem (CID 170886209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).