2-phenylpropyl 2-cyanoprop-2-enoate

C13H13NO2 — CID 139645044

IUPAC2-phenylpropyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCC(C)c1ccccc1
InChIInChI=1S/C13H13NO2/c1-10(8-14)13(15)16-9-11(2)12-6-4-3-5-7-12/h3-7,11H,1,9H2,2H3
InChIKeyQETTYWKRRCBPCE-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.41
Rot. Bonds4

About 2-phenylpropyl 2-cyanoprop-2-enoate

2-phenylpropyl 2-cyanoprop-2-enoate (PubChem CID 139645044) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-phenylpropyl 2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-phenylpropyl 2-cyanoprop-2-enoate
PubChem CID139645044
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name2-phenylpropyl 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)OCC(C)c1ccccc1
InChIInChI=1S/C13H13NO2/c1-10(8-14)13(15)16-9-11(2)12-6-4-3-5-7-12/h3-7,11H,1,9H2,2H3
InChIKeyQETTYWKRRCBPCE-UHFFFAOYSA-N
XLogP2.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.41
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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Related Compounds

2-phenylpropyl 2-chloro-2-oxoacetate
CID 57296608
2-phenylpropyl 2-methylpropanoate
CID 576240
[(2S)-2-phenylpropyl] acetate
CID 10261650
[(2R)-2-phenylpropyl] carbamate
CID 175384997
[(2R)-2-phenylpropyl] benzoate
CID 101021839
2-ethylbutyl 2-cyanoprop-2-enoate
CID 5134223
2-methylpropyl 2-cyanoprop-2-enoate;prop-2-enyl 2-cyanoprop-2-enoate
CID 161002786
2-[(2R)-2-phenylpropoxy]acetic acid
CID 124585460
2-(4-phenylphenyl)propyl carbamate
CID 66715133
2-phenylpropyl 3,4,5-trihydroxybenzoate
CID 87719767
bis(2-phenylpropoxy)methanol
CID 89428538
2-(2,2-diphenylethoxy)-2-oxoacetic acid
CID 70576459

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropyl 2-cyanoprop-2-enoate?
The IUPAC name of 2-phenylpropyl 2-cyanoprop-2-enoate (CID 139645044) is 2-phenylpropyl 2-cyanoprop-2-enoate.
What is the SMILES notation for 2-phenylpropyl 2-cyanoprop-2-enoate?
The canonical SMILES for 2-phenylpropyl 2-cyanoprop-2-enoate is C=C(C#N)C(=O)OCC(C)c1ccccc1.
What is the InChIKey of 2-phenylpropyl 2-cyanoprop-2-enoate?
The InChIKey is QETTYWKRRCBPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-10(8-14)13(15)16-9-11(2)12-6-4-3-5-7-12/h3-7,11H,1,9H2,2H3.
What are the key properties of 2-phenylpropyl 2-cyanoprop-2-enoate?
2-phenylpropyl 2-cyanoprop-2-enoate has a molecular weight of 215.25 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropyl 2-cyanoprop-2-enoate is sourced from PubChem (CID 139645044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).