ethyl 2-[(4,5-dicyanonaphthalen-1-yl)amino]acetate

C16H13N3O2 — CID 71818203

IUPACethyl 2-[(4,5-dicyanonaphthalen-1-yl)amino]acetate
SMILESCCOC(=O)CNc1ccc(C#N)c2c(C#N)cccc12
InChIInChI=1S/C16H13N3O2/c1-2-21-15(20)10-19-14-7-6-12(9-18)16-11(8-17)4-3-5-13(14)16/h3-7,19H,2,10H2,1H3
InChIKeyOUSOYGORCIDMNL-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.56
Rot. Bonds4

About ethyl 2-[(4,5-dicyanonaphthalen-1-yl)amino]acetate

ethyl 2-[(4,5-dicyanonaphthalen-1-yl)amino]acetate (PubChem CID 71818203) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is ethyl 2-[(4,5-dicyanonaphthalen-1-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4,5-dicyanonaphthalen-1-yl)amino]acetate
PubChem CID71818203
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Nameethyl 2-[(4,5-dicyanonaphthalen-1-yl)amino]acetate
SMILESCCOC(=O)CNc1ccc(C#N)c2c(C#N)cccc12
InChIInChI=1S/C16H13N3O2/c1-2-21-15(20)10-19-14-7-6-12(9-18)16-11(8-17)4-3-5-13(14)16/h3-7,19H,2,10H2,1H3
InChIKeyOUSOYGORCIDMNL-UHFFFAOYSA-N
XLogP2.56
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4,5-dicyanonaphthalen-1-yl)amino]acetate?
The IUPAC name of ethyl 2-[(4,5-dicyanonaphthalen-1-yl)amino]acetate (CID 71818203) is ethyl 2-[(4,5-dicyanonaphthalen-1-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[(4,5-dicyanonaphthalen-1-yl)amino]acetate?
The canonical SMILES for ethyl 2-[(4,5-dicyanonaphthalen-1-yl)amino]acetate is CCOC(=O)CNc1ccc(C#N)c2c(C#N)cccc12.
What is the InChIKey of ethyl 2-[(4,5-dicyanonaphthalen-1-yl)amino]acetate?
The InChIKey is OUSOYGORCIDMNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c1-2-21-15(20)10-19-14-7-6-12(9-18)16-11(8-17)4-3-5-13(14)16/h3-7,19H,2,10H2,1H3.
What are the key properties of ethyl 2-[(4,5-dicyanonaphthalen-1-yl)amino]acetate?
ethyl 2-[(4,5-dicyanonaphthalen-1-yl)amino]acetate has a molecular weight of 279.30 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4,5-dicyanonaphthalen-1-yl)amino]acetate is sourced from PubChem (CID 71818203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).