methyl 12-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-12-carboxylate

C13H13NO2 — CID 132917926

IUPACmethyl 12-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-12-carboxylate
SMILESCOC(=O)N1C2c3ccccc3C1C1CC12
InChIInChI=1S/C13H13NO2/c1-16-13(15)14-11-7-4-2-3-5-8(7)12(14)10-6-9(10)11/h2-5,9-12H,6H2,1H3
InChIKeyWKNVXEGSQLGDBJ-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.50
Rot. Bonds

About methyl 12-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-12-carboxylate

methyl 12-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-12-carboxylate (PubChem CID 132917926) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is methyl 12-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-12-carboxylate.

Molecular Properties

Compound Namemethyl 12-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-12-carboxylate
PubChem CID132917926
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Namemethyl 12-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-12-carboxylate
SMILESCOC(=O)N1C2c3ccccc3C1C1CC12
InChIInChI=1S/C13H13NO2/c1-16-13(15)14-11-7-4-2-3-5-8(7)12(14)10-6-9(10)11/h2-5,9-12H,6H2,1H3
InChIKeyWKNVXEGSQLGDBJ-UHFFFAOYSA-N
XLogP2.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 12-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-12-carboxylate?
The IUPAC name of methyl 12-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-12-carboxylate (CID 132917926) is methyl 12-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-12-carboxylate.
What is the SMILES notation for methyl 12-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-12-carboxylate?
The canonical SMILES for methyl 12-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-12-carboxylate is COC(=O)N1C2c3ccccc3C1C1CC12.
What is the InChIKey of methyl 12-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-12-carboxylate?
The InChIKey is WKNVXEGSQLGDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-16-13(15)14-11-7-4-2-3-5-8(7)12(14)10-6-9(10)11/h2-5,9-12H,6H2,1H3.
What are the key properties of methyl 12-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-12-carboxylate?
methyl 12-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-12-carboxylate has a molecular weight of 215.25 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-12-carboxylate is sourced from PubChem (CID 132917926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).