2-ethoxybenzonitrile

C9H9NO — CID 576922

IUPAC2-ethoxybenzonitrile
SMILESCCOc1ccccc1C#N
InChIInChI=1S/C9H9NO/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2H2,1H3
InChIKeyDXTLCLWOCYLDHL-UHFFFAOYSA-N
MW147.18 g/mol
LogP1.96
Rot. Bonds2

About 2-ethoxybenzonitrile

2-ethoxybenzonitrile (PubChem CID 576922) has the molecular formula C9H9NO and a molecular weight of 147.18 g/mol. Its IUPAC name is 2-ethoxybenzonitrile.

Molecular Properties

Compound Name2-ethoxybenzonitrile
PubChem CID576922
Molecular FormulaC9H9NO
Molecular Weight147.18 g/mol
Exact Mass147.07
IUPAC Name2-ethoxybenzonitrile
SMILESCCOc1ccccc1C#N
InChIInChI=1S/C9H9NO/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2H2,1H3
InChIKeyDXTLCLWOCYLDHL-UHFFFAOYSA-N
XLogP1.96
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxybenzonitrile?
The IUPAC name of 2-ethoxybenzonitrile (CID 576922) is 2-ethoxybenzonitrile.
What is the SMILES notation for 2-ethoxybenzonitrile?
The canonical SMILES for 2-ethoxybenzonitrile is CCOc1ccccc1C#N.
What is the InChIKey of 2-ethoxybenzonitrile?
The InChIKey is DXTLCLWOCYLDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO/c1-2-11-9-6-4-3-5-8(9)7-10/h3-6H,2H2,1H3.
What are the key properties of 2-ethoxybenzonitrile?
2-ethoxybenzonitrile has a molecular weight of 147.18 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxybenzonitrile is sourced from PubChem (CID 576922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).