ethyl 2-(6-chloro-3-cyano-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-2-cyanoacetate

C16H12ClN3O4 — CID 14152290

IUPACethyl 2-(6-chloro-3-cyano-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)C1(C#N)C(=O)N2CCOc3cc(Cl)cc1c32
InChIInChI=1S/C16H12ClN3O4/c1-2-23-14(21)11(7-18)16(8-19)10-5-9(17)6-12-13(10)20(15(16)22)3-4-24-12/h5-6,11H,2-4H2,1H3
InChIKeyYAINIQWRAVDFPE-UHFFFAOYSA-N
MW345.74 g/mol
LogP1.54
Rot. Bonds3

About ethyl 2-(6-chloro-3-cyano-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-2-cyanoacetate

ethyl 2-(6-chloro-3-cyano-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-2-cyanoacetate (PubChem CID 14152290) has the molecular formula C16H12ClN3O4 and a molecular weight of 345.74 g/mol. Its IUPAC name is ethyl 2-(6-chloro-3-cyano-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-(6-chloro-3-cyano-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-2-cyanoacetate
PubChem CID14152290
Molecular FormulaC16H12ClN3O4
Molecular Weight345.74 g/mol
Exact Mass345.05
IUPAC Nameethyl 2-(6-chloro-3-cyano-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)C1(C#N)C(=O)N2CCOc3cc(Cl)cc1c32
InChIInChI=1S/C16H12ClN3O4/c1-2-23-14(21)11(7-18)16(8-19)10-5-9(17)6-12-13(10)20(15(16)22)3-4-24-12/h5-6,11H,2-4H2,1H3
InChIKeyYAINIQWRAVDFPE-UHFFFAOYSA-N
XLogP1.54
TPSA103.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(6-chloro-3-cyano-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-2-cyanoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-chloro-3-cyano-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-2-cyanoacetate?
The IUPAC name of ethyl 2-(6-chloro-3-cyano-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-2-cyanoacetate (CID 14152290) is ethyl 2-(6-chloro-3-cyano-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-2-cyanoacetate.
What is the SMILES notation for ethyl 2-(6-chloro-3-cyano-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-2-cyanoacetate?
The canonical SMILES for ethyl 2-(6-chloro-3-cyano-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-2-cyanoacetate is CCOC(=O)C(C#N)C1(C#N)C(=O)N2CCOc3cc(Cl)cc1c32.
What is the InChIKey of ethyl 2-(6-chloro-3-cyano-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-2-cyanoacetate?
The InChIKey is YAINIQWRAVDFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4/c1-2-23-14(21)11(7-18)16(8-19)10-5-9(17)6-12-13(10)20(15(16)22)3-4-24-12/h5-6,11H,2-4H2,1H3.
What are the key properties of ethyl 2-(6-chloro-3-cyano-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-2-cyanoacetate?
ethyl 2-(6-chloro-3-cyano-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-2-cyanoacetate has a molecular weight of 345.74 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-chloro-3-cyano-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-3-yl)-2-cyanoacetate is sourced from PubChem (CID 14152290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).