2-phenylethyl 2-cyanoprop-2-enoate

C12H11NO2 — CID 22266589

IUPAC2-phenylethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCCc1ccccc1
InChIInChI=1S/C12H11NO2/c1-10(9-13)12(14)15-8-7-11-5-3-2-4-6-11/h2-6H,1,7-8H2
InChIKeyLTYWEEUBKYARKZ-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.85
Rot. Bonds4

About 2-phenylethyl 2-cyanoprop-2-enoate

2-phenylethyl 2-cyanoprop-2-enoate (PubChem CID 22266589) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 2-phenylethyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-phenylethyl 2-cyanoprop-2-enoate
PubChem CID22266589
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name2-phenylethyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCCc1ccccc1
InChIInChI=1S/C12H11NO2/c1-10(9-13)12(14)15-8-7-11-5-3-2-4-6-11/h2-6H,1,7-8H2
InChIKeyLTYWEEUBKYARKZ-UHFFFAOYSA-N
XLogP1.85
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-cyanoprop-2-enoate?
The IUPAC name of 2-phenylethyl 2-cyanoprop-2-enoate (CID 22266589) is 2-phenylethyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 2-phenylethyl 2-cyanoprop-2-enoate?
The canonical SMILES for 2-phenylethyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 2-cyanoprop-2-enoate?
The InChIKey is LTYWEEUBKYARKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-10(9-13)12(14)15-8-7-11-5-3-2-4-6-11/h2-6H,1,7-8H2.
What are the key properties of 2-phenylethyl 2-cyanoprop-2-enoate?
2-phenylethyl 2-cyanoprop-2-enoate has a molecular weight of 201.22 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 22266589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).