(2-cyano-3-ethylphenyl) propanoate

C12H13NO2 — CID 175508930

IUPAC(2-cyano-3-ethylphenyl) propanoate
SMILESCCC(=O)Oc1cccc(CC)c1C#N
InChIInChI=1S/C12H13NO2/c1-3-9-6-5-7-11(10(9)8-13)15-12(14)4-2/h5-7H,3-4H2,1-2H3
InChIKeyYKXCZUOZTRMAAM-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.44
Rot. Bonds3

About (2-cyano-3-ethylphenyl) propanoate

(2-cyano-3-ethylphenyl) propanoate (PubChem CID 175508930) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is (2-cyano-3-ethylphenyl) propanoate.

Molecular Properties

Compound Name(2-cyano-3-ethylphenyl) propanoate
PubChem CID175508930
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name(2-cyano-3-ethylphenyl) propanoate
SMILESCCC(=O)Oc1cccc(CC)c1C#N
InChIInChI=1S/C12H13NO2/c1-3-9-6-5-7-11(10(9)8-13)15-12(14)4-2/h5-7H,3-4H2,1-2H3
InChIKeyYKXCZUOZTRMAAM-UHFFFAOYSA-N
XLogP2.44
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(hydroxymethyl)phenyl] propanoate
CID 57284127
methyl 2-cyano-3-ethylbenzoate
CID 129259589
2-(difluoromethoxy)-6-(2-oxopropyl)benzonitrile
CID 118808954
[2-chloro-3-(2-methylpropyl)phenyl] propanoate
CID 67822208
[3-ethyl-2-[(4-methylphenoxy)methyl]phenyl] propanoate
CID 122645766
(3-octyl-2-propanoyloxyphenyl) propanoate
CID 90024469
[2-(2-methylphenyl)phenyl] propanoate
CID 145045577
(2-propanoyloxyphenyl) 2-methylbutanoate
CID 90024366
(3-ethoxy-2-propanoyloxyphenyl) propanoate
CID 90031987
(2-hexylphenyl) propanoate
CID 173224312
[2-[(4-ethyl-5-fluoro-2-methylphenoxy)methyl]-3-fluorophenyl] propanoate
CID 122649068
(4-cyanophenyl) propanoate
CID 643285

Frequently Asked Questions

What is the IUPAC name of (2-cyano-3-ethylphenyl) propanoate?
The IUPAC name of (2-cyano-3-ethylphenyl) propanoate (CID 175508930) is (2-cyano-3-ethylphenyl) propanoate.
What is the SMILES notation for (2-cyano-3-ethylphenyl) propanoate?
The canonical SMILES for (2-cyano-3-ethylphenyl) propanoate is CCC(=O)Oc1cccc(CC)c1C#N.
What is the InChIKey of (2-cyano-3-ethylphenyl) propanoate?
The InChIKey is YKXCZUOZTRMAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-3-9-6-5-7-11(10(9)8-13)15-12(14)4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of (2-cyano-3-ethylphenyl) propanoate?
(2-cyano-3-ethylphenyl) propanoate has a molecular weight of 203.24 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-3-ethylphenyl) propanoate is sourced from PubChem (CID 175508930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).