1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-(2-cyanoacetyl)phenyl] diethyl phosphate

2.1.2 InChI

InChI=1S/C13H16NO5P/c1-3-17-20(16,18-4-2)19-12-7-5-6-11(10-12)13(15)8-9-14/h5-7,10H,3-4,8H2,1-2H3

2.1.3 InChI Key

QAKLCHHPNCSIJW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOP(=O)(OCC)OC1=CC=CC(=C1)C(=O)CC#N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. [3-(2-cyanoacetyl)phenyl] Diethyl Phosphate

2. Beta-ketonitrile 5h

3. Chembl226711

4. Bdbm16190

5. Zinc14960889

6. Phosphoric Acid, 3-(cyanoacetyl)phenyl Diethyl Ester

2.3 Create Date

2007-09-14

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₆NO₅P
Molecular Weight	297.24 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	297.07660961 g/mol
Monoisotopic Mass	297.07660961 g/mol
Topological Polar Surface Area	85.6 Å²
Heavy Atom Count	20
Formal Charge	0
Complexity	406
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

[3-(2-Cyanoacetyl)Phenyl] Diethyl Phosphate