ethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate

C14H11NO5 — CID 1380820

IUPACethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate
SMILESCCOC(=O)[C@H](C#N)C1(O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H11NO5/c1-2-20-13(18)10(7-15)14(19)11(16)8-5-3-4-6-9(8)12(14)17/h3-6,10,19H,2H2,1H3/t10-/m0/s1
InChIKeyXIPOAJOTHUHEMY-JTQLQIEISA-N
MW273.24 g/mol
LogP0.50
Rot. Bonds3

About ethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate

ethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate (PubChem CID 1380820) has the molecular formula C14H11NO5 and a molecular weight of 273.24 g/mol. Its IUPAC name is ethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate.

Molecular Properties

Compound Nameethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate
PubChem CID1380820
Molecular FormulaC14H11NO5
Molecular Weight273.24 g/mol
Exact Mass273.06
IUPAC Nameethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate
SMILESCCOC(=O)[C@H](C#N)C1(O)C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H11NO5/c1-2-20-13(18)10(7-15)14(19)11(16)8-5-3-4-6-9(8)12(14)17/h3-6,10,19H,2H2,1H3/t10-/m0/s1
InChIKeyXIPOAJOTHUHEMY-JTQLQIEISA-N
XLogP0.50
TPSA104.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-hydroxy-1,3-dioxoinden-2-yl)-3-oxo-3-phenylpropanoate
CID 4963222
2-[1-cyano-1-(1-cyano-2-ethoxy-2-oxoethyl)-3-oxoisoindol-2-yl]acetic acid
CID 10042089
ethyl (2S)-2-(3-chloro-1,4-dioxonaphthalen-2-yl)-2-cyanoacetate
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ethyl (2S)-2-cyano-2-[(4R)-3-methyl-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-5-oxo-1-phenylpyrazol-4-yl]acetate
CID 42555134

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate?
The IUPAC name of ethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate (CID 1380820) is ethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate.
What is the SMILES notation for ethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate?
The canonical SMILES for ethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate is CCOC(=O)[C@H](C#N)C1(O)C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate?
The InChIKey is XIPOAJOTHUHEMY-JTQLQIEISA-N. The full InChI is InChI=1S/C14H11NO5/c1-2-20-13(18)10(7-15)14(19)11(16)8-5-3-4-6-9(8)12(14)17/h3-6,10,19H,2H2,1H3/t10-/m0/s1.
What are the key properties of ethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate?
ethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate has a molecular weight of 273.24 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-cyano-2-(2-hydroxy-1,3-dioxoinden-2-yl)acetate is sourced from PubChem (CID 1380820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).