methyl 6-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaene-2-carboxylate

C14H11NO2 — CID 67852024

IUPACmethyl 6-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaene-2-carboxylate
SMILESCOC(=O)c1cc2c[nH]cc3ccccc1c32
InChIInChI=1S/C14H11NO2/c1-17-14(16)12-6-10-8-15-7-9-4-2-3-5-11(12)13(9)10/h2-8,15H,1H3
InChIKeyJVEOJIYBNFYVDU-UHFFFAOYSA-N
MW225.25 g/mol
LogP3.11
Rot. Bonds1

About methyl 6-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaene-2-carboxylate

methyl 6-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaene-2-carboxylate (PubChem CID 67852024) has the molecular formula C14H11NO2 and a molecular weight of 225.25 g/mol. Its IUPAC name is methyl 6-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaene-2-carboxylate
PubChem CID67852024
Molecular FormulaC14H11NO2
Molecular Weight225.25 g/mol
Exact Mass225.08
IUPAC Namemethyl 6-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaene-2-carboxylate
SMILESCOC(=O)c1cc2c[nH]cc3ccccc1c32
InChIInChI=1S/C14H11NO2/c1-17-14(16)12-6-10-8-15-7-9-4-2-3-5-11(12)13(9)10/h2-8,15H,1H3
InChIKeyJVEOJIYBNFYVDU-UHFFFAOYSA-N
XLogP3.11
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azulene(4)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaene-2-carboxylate?
The IUPAC name of methyl 6-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaene-2-carboxylate (CID 67852024) is methyl 6-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaene-2-carboxylate.
What is the SMILES notation for methyl 6-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaene-2-carboxylate?
The canonical SMILES for methyl 6-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaene-2-carboxylate is COC(=O)c1cc2c[nH]cc3ccccc1c32.
What is the InChIKey of methyl 6-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaene-2-carboxylate?
The InChIKey is JVEOJIYBNFYVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO2/c1-17-14(16)12-6-10-8-15-7-9-4-2-3-5-11(12)13(9)10/h2-8,15H,1H3.
What are the key properties of methyl 6-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaene-2-carboxylate?
methyl 6-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaene-2-carboxylate has a molecular weight of 225.25 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,7,9,11-hexaene-2-carboxylate is sourced from PubChem (CID 67852024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).