2-cyanopropyl propanoate

C7H11NO2 — CID 126994397

IUPAC2-cyanopropyl propanoate
SMILESCCC(=O)OCC(C)C#N
InChIInChI=1S/C7H11NO2/c1-3-7(9)10-5-6(2)4-8/h6H,3,5H2,1-2H3
InChIKeyXIZIFBNPKXUYJT-UHFFFAOYSA-N
MW141.17 g/mol
LogP1.10
Rot. Bonds3

About 2-cyanopropyl propanoate

2-cyanopropyl propanoate (PubChem CID 126994397) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 2-cyanopropyl propanoate.

Molecular Properties

Compound Name2-cyanopropyl propanoate
PubChem CID126994397
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name2-cyanopropyl propanoate
SMILESCCC(=O)OCC(C)C#N
InChIInChI=1S/C7H11NO2/c1-3-7(9)10-5-6(2)4-8/h6H,3,5H2,1-2H3
InChIKeyXIZIFBNPKXUYJT-UHFFFAOYSA-N
XLogP1.10
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyanopropyl pentanoate
CID 86135005
2-cyanopropyl acetate
CID 86172500
(2-methyl-3-oxobutyl) propanoate
CID 87670763
(3-hydroxy-2-methylbutyl) propanoate
CID 54448518
(2-hydroxy-2-sulfanylethyl) propanoate
CID 87972753
2-(ethylamino)propyl propanoate
CID 153018782
2-methylhexyl propanoate
CID 14933483
(2,4-dimethyl-5-propanoyloxypentyl) 2-methylpropanoate
CID 139749090
[3-propanoyloxy-2-(propanoyloxymethoxy)propyl] propanoate
CID 10913266
(2S)-2-amino-3-propanoyloxypropanoic acid
CID 56621340
(2-hydroxy-3-propanoyloxypropyl) 2-methylbutanoate
CID 91017157
[(1S)-1-cyano-3-methylbutyl] propanoate
CID 131848943

Frequently Asked Questions

What is the IUPAC name of 2-cyanopropyl propanoate?
The IUPAC name of 2-cyanopropyl propanoate (CID 126994397) is 2-cyanopropyl propanoate.
What is the SMILES notation for 2-cyanopropyl propanoate?
The canonical SMILES for 2-cyanopropyl propanoate is CCC(=O)OCC(C)C#N.
What is the InChIKey of 2-cyanopropyl propanoate?
The InChIKey is XIZIFBNPKXUYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-3-7(9)10-5-6(2)4-8/h6H,3,5H2,1-2H3.
What are the key properties of 2-cyanopropyl propanoate?
2-cyanopropyl propanoate has a molecular weight of 141.17 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanopropyl propanoate is sourced from PubChem (CID 126994397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).