4-[2-(2-cyclopropylethoxy)acetyl]benzonitrile

C14H15NO2 — CID 106203248

IUPAC4-[2-(2-cyclopropylethoxy)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)COCCC2CC2)cc1
InChIInChI=1S/C14H15NO2/c15-9-12-3-5-13(6-4-12)14(16)10-17-8-7-11-1-2-11/h3-6,11H,1-2,7-8,10H2
InChIKeyWGMQXAUECAWYAV-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.56
Rot. Bonds6

About 4-[2-(2-cyclopropylethoxy)acetyl]benzonitrile

4-[2-(2-cyclopropylethoxy)acetyl]benzonitrile (PubChem CID 106203248) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-[2-(2-cyclopropylethoxy)acetyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(2-cyclopropylethoxy)acetyl]benzonitrile
PubChem CID106203248
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name4-[2-(2-cyclopropylethoxy)acetyl]benzonitrile
SMILESN#Cc1ccc(C(=O)COCCC2CC2)cc1
InChIInChI=1S/C14H15NO2/c15-9-12-3-5-13(6-4-12)14(16)10-17-8-7-11-1-2-11/h3-6,11H,1-2,7-8,10H2
InChIKeyWGMQXAUECAWYAV-UHFFFAOYSA-N
XLogP2.56
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3,3,3-trifluoropropoxy)acetyl]benzonitrile
CID 82956291
4-(2-hexoxyacetyl)benzonitrile
CID 43800645
4-[2-(oxan-2-ylmethoxy)acetyl]benzonitrile
CID 43798900
4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile
CID 43800326
4-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
CID 106201576
4-[2-[(4-chlorophenyl)methoxy]acetyl]benzonitrile
CID 65126529
[2-(4-chlorophenyl)-2-oxoethyl] 4-cyanobenzoate
CID 4576345
4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]acetyl]benzonitrile
CID 61445688
2-(2-cyclopropylethoxy)-1-(2,4-dimethylphenyl)ethanone
CID 106203148
1-(2-bromophenyl)-2-(2-cyclopropylethoxy)ethanone
CID 106203157
cyanomethyl 4-cyanobenzoate
CID 147259846
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyclopropylethoxy)acetyl]benzonitrile?
The IUPAC name of 4-[2-(2-cyclopropylethoxy)acetyl]benzonitrile (CID 106203248) is 4-[2-(2-cyclopropylethoxy)acetyl]benzonitrile.
What is the SMILES notation for 4-[2-(2-cyclopropylethoxy)acetyl]benzonitrile?
The canonical SMILES for 4-[2-(2-cyclopropylethoxy)acetyl]benzonitrile is N#Cc1ccc(C(=O)COCCC2CC2)cc1.
What is the InChIKey of 4-[2-(2-cyclopropylethoxy)acetyl]benzonitrile?
The InChIKey is WGMQXAUECAWYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c15-9-12-3-5-13(6-4-12)14(16)10-17-8-7-11-1-2-11/h3-6,11H,1-2,7-8,10H2.
What are the key properties of 4-[2-(2-cyclopropylethoxy)acetyl]benzonitrile?
4-[2-(2-cyclopropylethoxy)acetyl]benzonitrile has a molecular weight of 229.28 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyclopropylethoxy)acetyl]benzonitrile is sourced from PubChem (CID 106203248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).