2-cyanoethyl 2-phenylpropanoate

C12H13NO2 — CID 172839466

IUPAC2-cyanoethyl 2-phenylpropanoate
SMILESCC(C(=O)OCCC#N)c1ccccc1
InChIInChI=1S/C12H13NO2/c1-10(11-6-3-2-4-7-11)12(14)15-9-5-8-13/h2-4,6-7,10H,5,9H2,1H3
InChIKeyWPGIQEDKGAPUFM-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.25
Rot. Bonds4

About 2-cyanoethyl 2-phenylpropanoate

2-cyanoethyl 2-phenylpropanoate (PubChem CID 172839466) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 2-cyanoethyl 2-phenylpropanoate.

Molecular Properties

Compound Name2-cyanoethyl 2-phenylpropanoate
PubChem CID172839466
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name2-cyanoethyl 2-phenylpropanoate
SMILESCC(C(=O)OCCC#N)c1ccccc1
InChIInChI=1S/C12H13NO2/c1-10(11-6-3-2-4-7-11)12(14)15-9-5-8-13/h2-4,6-7,10H,5,9H2,1H3
InChIKeyWPGIQEDKGAPUFM-UHFFFAOYSA-N
XLogP2.25
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.25
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

propyl (2R)-2-phenylpropanoate
CID 14926551
2-cyanoethyl 3-amino-3-phenylpropanoate
CID 139997071
4-cyanobutyl 2-(3-aminophenyl)propanoate
CID 106592466
ethyl (2S)-2-phenylpropanoate
CID 7204861
pentyl (2S)-2-phenylpropanoate
CID 70845237
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307
1-phenylpropyl 2-phenylpropanoate
CID 174489936
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
ethyl (2S)-4-cyano-2-phenylbutanoate
CID 95479648
2-phenylpropanoic acid;hydrate
CID 139796091
8-pyridin-1-ium-1-yloctyl (2S)-2-phenylpropanoate bromide
CID 155905328
2-cyanoethyl 2-methylbenzoate
CID 123131097

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl 2-phenylpropanoate?
The IUPAC name of 2-cyanoethyl 2-phenylpropanoate (CID 172839466) is 2-cyanoethyl 2-phenylpropanoate.
What is the SMILES notation for 2-cyanoethyl 2-phenylpropanoate?
The canonical SMILES for 2-cyanoethyl 2-phenylpropanoate is CC(C(=O)OCCC#N)c1ccccc1.
What is the InChIKey of 2-cyanoethyl 2-phenylpropanoate?
The InChIKey is WPGIQEDKGAPUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-10(11-6-3-2-4-7-11)12(14)15-9-5-8-13/h2-4,6-7,10H,5,9H2,1H3.
What are the key properties of 2-cyanoethyl 2-phenylpropanoate?
2-cyanoethyl 2-phenylpropanoate has a molecular weight of 203.24 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl 2-phenylpropanoate is sourced from PubChem (CID 172839466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).