(2-phenylacetyl) 2-cyanoacetate

C11H9NO3 — CID 162512622

IUPAC(2-phenylacetyl) 2-cyanoacetate
SMILESN#CCC(=O)OC(=O)Cc1ccccc1
InChIInChI=1S/C11H9NO3/c12-7-6-10(13)15-11(14)8-9-4-2-1-3-5-9/h1-5H,6,8H2
InChIKeyLMXJOKALIBGKOE-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.21
Rot. Bonds3

About (2-phenylacetyl) 2-cyanoacetate

(2-phenylacetyl) 2-cyanoacetate (PubChem CID 162512622) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is (2-phenylacetyl) 2-cyanoacetate.

Molecular Properties

Compound Name(2-phenylacetyl) 2-cyanoacetate
PubChem CID162512622
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name(2-phenylacetyl) 2-cyanoacetate
SMILESN#CCC(=O)OC(=O)Cc1ccccc1
InChIInChI=1S/C11H9NO3/c12-7-6-10(13)15-11(14)8-9-4-2-1-3-5-9/h1-5H,6,8H2
InChIKeyLMXJOKALIBGKOE-UHFFFAOYSA-N
XLogP1.21
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2-cyanoacetyl) benzoate
CID 91061587
(2-phenylacetyl) propanoate
CID 91029268
benzyl 2-cyanoacetate
CID 560818
(2-phenylacetyl) 2-phenylacetate;pyridine
CID 88818246
(2-phenylacetyl) butanoate
CID 54432060
(2-phenylacetyl) 2-benzyl-2-hydroxy-3-phenylpropanoate
CID 88805859
(2-phenylacetyl)oxy 2-phenylethaneperoxoate
CID 87450697
tris(2-phenylacetyl) ethane-1,1,1-tricarboxylate
CID 173141327
(2-phenylacetyl) 4-fluorobenzoate
CID 174678547
CID 174393592
CID 174393592
carbon dioxide;methyl 2-phenylacetate
CID 159198536
ethyl 2-phenylacetate;hydrate
CID 141257001

Frequently Asked Questions

What is the IUPAC name of (2-phenylacetyl) 2-cyanoacetate?
The IUPAC name of (2-phenylacetyl) 2-cyanoacetate (CID 162512622) is (2-phenylacetyl) 2-cyanoacetate.
What is the SMILES notation for (2-phenylacetyl) 2-cyanoacetate?
The canonical SMILES for (2-phenylacetyl) 2-cyanoacetate is N#CCC(=O)OC(=O)Cc1ccccc1.
What is the InChIKey of (2-phenylacetyl) 2-cyanoacetate?
The InChIKey is LMXJOKALIBGKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO3/c12-7-6-10(13)15-11(14)8-9-4-2-1-3-5-9/h1-5H,6,8H2.
What are the key properties of (2-phenylacetyl) 2-cyanoacetate?
(2-phenylacetyl) 2-cyanoacetate has a molecular weight of 203.20 g/mol, XLogP of 1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylacetyl) 2-cyanoacetate is sourced from PubChem (CID 162512622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).