2-(2-ethoxyethyl)benzonitrile

C11H13NO — CID 134604790

IUPAC2-(2-ethoxyethyl)benzonitrile
SMILESCCOCCc1ccccc1C#N
InChIInChI=1S/C11H13NO/c1-2-13-8-7-10-5-3-4-6-11(10)9-12/h3-6H,2,7-8H2,1H3
InChIKeyWZUQRMUFVDEENA-UHFFFAOYSA-N
MW175.23 g/mol
LogP2.14
Rot. Bonds4

About 2-(2-ethoxyethyl)benzonitrile

2-(2-ethoxyethyl)benzonitrile (PubChem CID 134604790) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-(2-ethoxyethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-ethoxyethyl)benzonitrile
PubChem CID134604790
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name2-(2-ethoxyethyl)benzonitrile
SMILESCCOCCc1ccccc1C#N
InChIInChI=1S/C11H13NO/c1-2-13-8-7-10-5-3-4-6-11(10)9-12/h3-6H,2,7-8H2,1H3
InChIKeyWZUQRMUFVDEENA-UHFFFAOYSA-N
XLogP2.14
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 52.14
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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Related Compounds

2-(2-cyanophenyl)ethyl formate
CID 87149714
tert-butyl 3-[2-(2-cyanophenyl)ethoxy]propanoate
CID 175204212
2-(2-ethoxyethyl)aniline
CID 14619442
2-(2-bromoethyl)benzonitrile
CID 57227888
2-[2-(2-methoxyethylamino)ethyl]benzonitrile
CID 107937029
2-(2-aminoethyl)benzonitrile;hydrochloride
CID 50999321
2-[(2-cyanophenyl)methyl]benzonitrile
CID 19390291
2-[(2-methylpropan-2-yl)oxymethyl]benzonitrile
CID 29001545
2-[3-(2-bromophenyl)propyl]benzonitrile
CID 102008696
3-(ethoxymethyl)-2-fluorobenzonitrile
CID 107115085
2-[2-(4-methoxyphenyl)ethyl]benzonitrile
CID 70516707
2-[3-(dimethylamino)propyl]benzonitrile
CID 10702796

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethyl)benzonitrile?
The IUPAC name of 2-(2-ethoxyethyl)benzonitrile (CID 134604790) is 2-(2-ethoxyethyl)benzonitrile.
What is the SMILES notation for 2-(2-ethoxyethyl)benzonitrile?
The canonical SMILES for 2-(2-ethoxyethyl)benzonitrile is CCOCCc1ccccc1C#N.
What is the InChIKey of 2-(2-ethoxyethyl)benzonitrile?
The InChIKey is WZUQRMUFVDEENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-2-13-8-7-10-5-3-4-6-11(10)9-12/h3-6H,2,7-8H2,1H3.
What are the key properties of 2-(2-ethoxyethyl)benzonitrile?
2-(2-ethoxyethyl)benzonitrile has a molecular weight of 175.23 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethyl)benzonitrile is sourced from PubChem (CID 134604790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).