2-(3-ethoxyphenyl)acetonitrile

C10H11NO — CID 4985227

IUPAC2-(3-ethoxyphenyl)acetonitrile
SMILESCCOc1cccc(CC#N)c1
InChIInChI=1S/C10H11NO/c1-2-12-10-5-3-4-9(8-10)6-7-11/h3-5,8H,2,6H2,1H3
InChIKeyMBJQDUQVRZNFHX-UHFFFAOYSA-N
MW161.20 g/mol
LogP2.15
Rot. Bonds3

About 2-(3-ethoxyphenyl)acetonitrile

2-(3-ethoxyphenyl)acetonitrile (PubChem CID 4985227) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is 2-(3-ethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-ethoxyphenyl)acetonitrile
PubChem CID4985227
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name2-(3-ethoxyphenyl)acetonitrile
SMILESCCOc1cccc(CC#N)c1
InChIInChI=1S/C10H11NO/c1-2-12-10-5-3-4-9(8-10)6-7-11/h3-5,8H,2,6H2,1H3
InChIKeyMBJQDUQVRZNFHX-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxyphenyl)acetonitrile?
The IUPAC name of 2-(3-ethoxyphenyl)acetonitrile (CID 4985227) is 2-(3-ethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(3-ethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(3-ethoxyphenyl)acetonitrile is CCOc1cccc(CC#N)c1.
What is the InChIKey of 2-(3-ethoxyphenyl)acetonitrile?
The InChIKey is MBJQDUQVRZNFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO/c1-2-12-10-5-3-4-9(8-10)6-7-11/h3-5,8H,2,6H2,1H3.
What are the key properties of 2-(3-ethoxyphenyl)acetonitrile?
2-(3-ethoxyphenyl)acetonitrile has a molecular weight of 161.20 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxyphenyl)acetonitrile is sourced from PubChem (CID 4985227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).