ethyl 2-cyano-2-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)acetate

C14H15NO3 — CID 14515317

IUPACethyl 2-cyano-2-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)acetate
SMILESCCOC(=O)C(C#N)c1cccc2c1CCC2O
InChIInChI=1S/C14H15NO3/c1-2-18-14(17)12(8-15)9-4-3-5-11-10(9)6-7-13(11)16/h3-5,12-13,16H,2,6-7H2,1H3
InChIKeyIUKZCKBDXICDPE-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.84
Rot. Bonds3

About ethyl 2-cyano-2-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)acetate

ethyl 2-cyano-2-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)acetate (PubChem CID 14515317) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is ethyl 2-cyano-2-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)acetate
PubChem CID14515317
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Nameethyl 2-cyano-2-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)acetate
SMILESCCOC(=O)C(C#N)c1cccc2c1CCC2O
InChIInChI=1S/C14H15NO3/c1-2-18-14(17)12(8-15)9-4-3-5-11-10(9)6-7-13(11)16/h3-5,12-13,16H,2,6-7H2,1H3
InChIKeyIUKZCKBDXICDPE-UHFFFAOYSA-N
XLogP1.84
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)acetate?
The IUPAC name of ethyl 2-cyano-2-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)acetate (CID 14515317) is ethyl 2-cyano-2-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)acetate is CCOC(=O)C(C#N)c1cccc2c1CCC2O.
What is the InChIKey of ethyl 2-cyano-2-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)acetate?
The InChIKey is IUKZCKBDXICDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-2-18-14(17)12(8-15)9-4-3-5-11-10(9)6-7-13(11)16/h3-5,12-13,16H,2,6-7H2,1H3.
What are the key properties of ethyl 2-cyano-2-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)acetate?
ethyl 2-cyano-2-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)acetate has a molecular weight of 245.28 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(1-hydroxy-2,3-dihydro-1H-inden-4-yl)acetate is sourced from PubChem (CID 14515317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).