ethyl 2-(4-cyanonaphthalen-1-yl)acetate

C15H13NO2 — CID 72942952

IUPACethyl 2-(4-cyanonaphthalen-1-yl)acetate
SMILESCCOC(=O)Cc1ccc(C#N)c2ccccc12
InChIInChI=1S/C15H13NO2/c1-2-18-15(17)9-11-7-8-12(10-16)14-6-4-3-5-13(11)14/h3-8H,2,9H2,1H3
InChIKeyQRMSCOXLKYXRBW-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.82
Rot. Bonds3

About ethyl 2-(4-cyanonaphthalen-1-yl)acetate

ethyl 2-(4-cyanonaphthalen-1-yl)acetate (PubChem CID 72942952) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 2-(4-cyanonaphthalen-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-cyanonaphthalen-1-yl)acetate
PubChem CID72942952
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Nameethyl 2-(4-cyanonaphthalen-1-yl)acetate
SMILESCCOC(=O)Cc1ccc(C#N)c2ccccc12
InChIInChI=1S/C15H13NO2/c1-2-18-15(17)9-11-7-8-12(10-16)14-6-4-3-5-13(11)14/h3-8H,2,9H2,1H3
InChIKeyQRMSCOXLKYXRBW-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-cyano-3-fluoro-2-methoxyphenyl)acetate
CID 134654754
ethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate
CID 134655657
ethyl 2-[3-(aminomethyl)-4-cyano-2-fluorophenyl]acetate
CID 134652048
ethyl 2-(4-fluoronaphthalen-1-yl)acetate
CID 131631742
ethyl 2-[4-cyano-2-hydroxy-3-(trifluoromethoxy)phenyl]acetate
CID 134655659
ethyl 2-[4-cyano-2-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]acetate
CID 134653381
ethyl 2-(4-cyano-2-ethyl-3-hydroxyphenyl)acetate
CID 134614494
ethyl 2-[4-cyano-2-(difluoromethoxy)-3-ethylphenyl]acetate
CID 134614513
ethyl 2-(4-cyano-3-fluoro-2-sulfanylphenyl)acetate
CID 134653983
ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate
CID 134652210
ethyl 2-(3-chloro-4-cyano-2-ethylphenyl)acetate
CID 134614781
ethyl 2-[2-(bromomethyl)-4-cyano-3-(trifluoromethoxy)phenyl]acetate
CID 134652983

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-cyanonaphthalen-1-yl)acetate?
The IUPAC name of ethyl 2-(4-cyanonaphthalen-1-yl)acetate (CID 72942952) is ethyl 2-(4-cyanonaphthalen-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-cyanonaphthalen-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-cyanonaphthalen-1-yl)acetate is CCOC(=O)Cc1ccc(C#N)c2ccccc12.
What is the InChIKey of ethyl 2-(4-cyanonaphthalen-1-yl)acetate?
The InChIKey is QRMSCOXLKYXRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c1-2-18-15(17)9-11-7-8-12(10-16)14-6-4-3-5-13(11)14/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-(4-cyanonaphthalen-1-yl)acetate?
ethyl 2-(4-cyanonaphthalen-1-yl)acetate has a molecular weight of 239.27 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-cyanonaphthalen-1-yl)acetate is sourced from PubChem (CID 72942952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).