2,6-diethoxybenzonitrile

C11H13NO2 — CID 3018118

IUPAC2,6-diethoxybenzonitrile
SMILESCCOc1cccc(OCC)c1C#N
InChIInChI=1S/C11H13NO2/c1-3-13-10-6-5-7-11(14-4-2)9(10)8-12/h5-7H,3-4H2,1-2H3
InChIKeyLYAUUADPQLFBTG-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.36
Rot. Bonds4

About 2,6-diethoxybenzonitrile

2,6-diethoxybenzonitrile (PubChem CID 3018118) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2,6-diethoxybenzonitrile.

Molecular Properties

Compound Name2,6-diethoxybenzonitrile
PubChem CID3018118
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2,6-diethoxybenzonitrile
SMILESCCOc1cccc(OCC)c1C#N
InChIInChI=1S/C11H13NO2/c1-3-13-10-6-5-7-11(14-4-2)9(10)8-12/h5-7H,3-4H2,1-2H3
InChIKeyLYAUUADPQLFBTG-UHFFFAOYSA-N
XLogP2.36
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxy-6-(1-oxopropan-2-yl)benzonitrile
CID 134639504
3-ethoxy-2-sulfanylbenzonitrile
CID 91874372
6-ethoxy-2,3-difluorobenzonitrile
CID 119017576
2-amino-3-ethoxybenzonitrile
CID 82014474
2-amino-4-ethoxypyridine-3-carbonitrile
CID 13463295
2-amino-6-[2-(2-ethoxyethoxy)ethoxy]benzonitrile
CID 67399827
3-butoxybenzene-1,2-dicarbonitrile
CID 18469841
2-butoxy-6-phenylmethoxybenzonitrile
CID 90930969
2-chloro-6-(3-ethoxypropoxy)benzonitrile
CID 79032993
2-[4-(2-ethoxyphenyl)piperazin-1-yl]-6-fluorobenzonitrile
CID 9024869
2-(1-chloroethyl)-3-ethoxybenzonitrile
CID 174732760
6-amino-3-ethoxy-2-methylbenzonitrile
CID 82014812

Frequently Asked Questions

What is the IUPAC name of 2,6-diethoxybenzonitrile?
The IUPAC name of 2,6-diethoxybenzonitrile (CID 3018118) is 2,6-diethoxybenzonitrile.
What is the SMILES notation for 2,6-diethoxybenzonitrile?
The canonical SMILES for 2,6-diethoxybenzonitrile is CCOc1cccc(OCC)c1C#N.
What is the InChIKey of 2,6-diethoxybenzonitrile?
The InChIKey is LYAUUADPQLFBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-13-10-6-5-7-11(14-4-2)9(10)8-12/h5-7H,3-4H2,1-2H3.
What are the key properties of 2,6-diethoxybenzonitrile?
2,6-diethoxybenzonitrile has a molecular weight of 191.23 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diethoxybenzonitrile is sourced from PubChem (CID 3018118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).