ethyl 2-(12-chloro-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-5-yl)acetate

C13H14ClN3O2 — CID 163488554

IUPACethyl 2-(12-chloro-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-5-yl)acetate
SMILESCCOC(=O)CC1CCc2c1cn1ncnc(Cl)c21
InChIInChI=1S/C13H14ClN3O2/c1-2-19-11(18)5-8-3-4-9-10(8)6-17-12(9)13(14)15-7-16-17/h6-8H,2-5H2,1H3
InChIKeyCKQBXTWPZHKBOK-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.37
Rot. Bonds3

About ethyl 2-(12-chloro-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-5-yl)acetate

ethyl 2-(12-chloro-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-5-yl)acetate (PubChem CID 163488554) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is ethyl 2-(12-chloro-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(12-chloro-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-5-yl)acetate
PubChem CID163488554
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Nameethyl 2-(12-chloro-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-5-yl)acetate
SMILESCCOC(=O)CC1CCc2c1cn1ncnc(Cl)c21
InChIInChI=1S/C13H14ClN3O2/c1-2-19-11(18)5-8-3-4-9-10(8)6-17-12(9)13(14)15-7-16-17/h6-8H,2-5H2,1H3
InChIKeyCKQBXTWPZHKBOK-UHFFFAOYSA-N
XLogP2.37
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(12-chloro-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-5-yl)acetate?
The IUPAC name of ethyl 2-(12-chloro-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-5-yl)acetate (CID 163488554) is ethyl 2-(12-chloro-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-5-yl)acetate.
What is the SMILES notation for ethyl 2-(12-chloro-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-5-yl)acetate?
The canonical SMILES for ethyl 2-(12-chloro-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-5-yl)acetate is CCOC(=O)CC1CCc2c1cn1ncnc(Cl)c21.
What is the InChIKey of ethyl 2-(12-chloro-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-5-yl)acetate?
The InChIKey is CKQBXTWPZHKBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-2-19-11(18)5-8-3-4-9-10(8)6-17-12(9)13(14)15-7-16-17/h6-8H,2-5H2,1H3.
What are the key properties of ethyl 2-(12-chloro-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-5-yl)acetate?
ethyl 2-(12-chloro-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-5-yl)acetate has a molecular weight of 279.73 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(12-chloro-8,9,11-triazatricyclo[6.4.0.02,6]dodeca-1,6,9,11-tetraen-5-yl)acetate is sourced from PubChem (CID 163488554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).