ethyl 3-(3-cyanophenyl)prop-2-ynoate

C12H9NO2 — CID 18549368

IUPACethyl 3-(3-cyanophenyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1cccc(C#N)c1
InChIInChI=1S/C12H9NO2/c1-2-15-12(14)7-6-10-4-3-5-11(8-10)9-13/h3-5,8H,2H2,1H3
InChIKeyZPMZOGKBRQLMQG-UHFFFAOYSA-N
MW199.21 g/mol
LogP1.47
Rot. Bonds1

About ethyl 3-(3-cyanophenyl)prop-2-ynoate

ethyl 3-(3-cyanophenyl)prop-2-ynoate (PubChem CID 18549368) has the molecular formula C12H9NO2 and a molecular weight of 199.21 g/mol. Its IUPAC name is ethyl 3-(3-cyanophenyl)prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-(3-cyanophenyl)prop-2-ynoate
PubChem CID18549368
Molecular FormulaC12H9NO2
Molecular Weight199.21 g/mol
Exact Mass199.06
IUPAC Nameethyl 3-(3-cyanophenyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1cccc(C#N)c1
InChIInChI=1S/C12H9NO2/c1-2-15-12(14)7-6-10-4-3-5-11(8-10)9-13/h3-5,8H,2H2,1H3
InChIKeyZPMZOGKBRQLMQG-UHFFFAOYSA-N
XLogP1.47
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-(hydroxymethyl)phenyl]prop-2-ynoate
CID 122647699
ethyl 3-[3-(2-methylpropyl)phenyl]prop-2-ynoate
CID 116545608
ethyl 3-(4-aminophenyl)prop-2-ynoate
CID 20525747
3-(3-cyanophenyl)prop-2-ynoic acid
CID 63639915
ethyl 3-pyren-2-ylprop-2-ynoate
CID 102205484
ethyl 3-[4-(2-cyanophenyl)phenyl]prop-2-ynoate
CID 11108581
3-[2-(3-cyanophenyl)ethynyl]benzonitrile
CID 12022275
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034
ethyl 4-(3-cyanophenyl)benzoate
CID 71764677
benzonitrile;ethyl acetate;hydrate
CID 174550045
ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 66206752
ethyl 3-(3-cyanophenyl)but-2-enoate
CID 54537836

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-cyanophenyl)prop-2-ynoate?
The IUPAC name of ethyl 3-(3-cyanophenyl)prop-2-ynoate (CID 18549368) is ethyl 3-(3-cyanophenyl)prop-2-ynoate.
What is the SMILES notation for ethyl 3-(3-cyanophenyl)prop-2-ynoate?
The canonical SMILES for ethyl 3-(3-cyanophenyl)prop-2-ynoate is CCOC(=O)C#Cc1cccc(C#N)c1.
What is the InChIKey of ethyl 3-(3-cyanophenyl)prop-2-ynoate?
The InChIKey is ZPMZOGKBRQLMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2/c1-2-15-12(14)7-6-10-4-3-5-11(8-10)9-13/h3-5,8H,2H2,1H3.
What are the key properties of ethyl 3-(3-cyanophenyl)prop-2-ynoate?
ethyl 3-(3-cyanophenyl)prop-2-ynoate has a molecular weight of 199.21 g/mol, XLogP of 1.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-cyanophenyl)prop-2-ynoate is sourced from PubChem (CID 18549368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).