2-(3-cyano-2-oxopropoxy)benzonitrile

C11H8N2O2 — CID 20617575

IUPAC2-(3-cyano-2-oxopropoxy)benzonitrile
SMILESN#CCC(=O)COc1ccccc1C#N
InChIInChI=1S/C11H8N2O2/c12-6-5-10(14)8-15-11-4-2-1-3-9(11)7-13/h1-4H,5,8H2
InChIKeyQFKRKZCRRNRXHE-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.42
Rot. Bonds4

About 2-(3-cyano-2-oxopropoxy)benzonitrile

2-(3-cyano-2-oxopropoxy)benzonitrile (PubChem CID 20617575) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 2-(3-cyano-2-oxopropoxy)benzonitrile.

Molecular Properties

Compound Name2-(3-cyano-2-oxopropoxy)benzonitrile
PubChem CID20617575
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name2-(3-cyano-2-oxopropoxy)benzonitrile
SMILESN#CCC(=O)COc1ccccc1C#N
InChIInChI=1S/C11H8N2O2/c12-6-5-10(14)8-15-11-4-2-1-3-9(11)7-13/h1-4H,5,8H2
InChIKeyQFKRKZCRRNRXHE-UHFFFAOYSA-N
XLogP1.42
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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2-(2-cyclohexyl-2-oxoethoxy)benzonitrile
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(4-cyanophenyl) 2-(2-cyanophenoxy)acetate
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N-(2-aminoethyl)-2-(2-cyanophenoxy)acetamide
CID 12841749
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2-(2-cyanophenoxy)-N-(2,2-difluoro-3-hydroxypropyl)acetamide
CID 104857248
2-(2-cyanophenoxy)-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 2706739
[2-(dimethylamino)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 9274874
2-(2-cyanophenoxy)-N-[(E)-3-phenylprop-2-enyl]acetamide
CID 75407306
2-(2-cyanophenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-2-oxopropoxy)benzonitrile?
The IUPAC name of 2-(3-cyano-2-oxopropoxy)benzonitrile (CID 20617575) is 2-(3-cyano-2-oxopropoxy)benzonitrile.
What is the SMILES notation for 2-(3-cyano-2-oxopropoxy)benzonitrile?
The canonical SMILES for 2-(3-cyano-2-oxopropoxy)benzonitrile is N#CCC(=O)COc1ccccc1C#N.
What is the InChIKey of 2-(3-cyano-2-oxopropoxy)benzonitrile?
The InChIKey is QFKRKZCRRNRXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c12-6-5-10(14)8-15-11-4-2-1-3-9(11)7-13/h1-4H,5,8H2.
What are the key properties of 2-(3-cyano-2-oxopropoxy)benzonitrile?
2-(3-cyano-2-oxopropoxy)benzonitrile has a molecular weight of 200.20 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-2-oxopropoxy)benzonitrile is sourced from PubChem (CID 20617575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).