ethyl 2-cyano-2-naphthalen-1-ylacetate

C15H13NO2 — CID 11031963

IUPACethyl 2-cyano-2-naphthalen-1-ylacetate
SMILESCCOC(=O)C(C#N)c1cccc2ccccc12
InChIInChI=1S/C15H13NO2/c1-2-18-15(17)14(10-16)13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14H,2H2,1H3
InChIKeyKKTUFQSUPDWXSB-UHFFFAOYSA-N
MW239.27 g/mol
LogP3.01
Rot. Bonds3

About ethyl 2-cyano-2-naphthalen-1-ylacetate

ethyl 2-cyano-2-naphthalen-1-ylacetate (PubChem CID 11031963) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 2-cyano-2-naphthalen-1-ylacetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-naphthalen-1-ylacetate
PubChem CID11031963
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Nameethyl 2-cyano-2-naphthalen-1-ylacetate
SMILESCCOC(=O)C(C#N)c1cccc2ccccc12
InChIInChI=1S/C15H13NO2/c1-2-18-15(17)14(10-16)13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14H,2H2,1H3
InChIKeyKKTUFQSUPDWXSB-UHFFFAOYSA-N
XLogP3.01
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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(2S)-2-naphthalen-1-ylbutanenitrile
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-naphthalen-1-ylacetate?
The IUPAC name of ethyl 2-cyano-2-naphthalen-1-ylacetate (CID 11031963) is ethyl 2-cyano-2-naphthalen-1-ylacetate.
What is the SMILES notation for ethyl 2-cyano-2-naphthalen-1-ylacetate?
The canonical SMILES for ethyl 2-cyano-2-naphthalen-1-ylacetate is CCOC(=O)C(C#N)c1cccc2ccccc12.
What is the InChIKey of ethyl 2-cyano-2-naphthalen-1-ylacetate?
The InChIKey is KKTUFQSUPDWXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c1-2-18-15(17)14(10-16)13-9-5-7-11-6-3-4-8-12(11)13/h3-9,14H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2-naphthalen-1-ylacetate?
ethyl 2-cyano-2-naphthalen-1-ylacetate has a molecular weight of 239.27 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-naphthalen-1-ylacetate is sourced from PubChem (CID 11031963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).