5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaen-9-one

C14H13NO — CID 57181856

IUPAC5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaen-9-one
SMILESO=C1CC2=C(CCC=C2)Cc2cnccc21
InChIInChI=1S/C14H13NO/c16-14-8-11-4-2-1-3-10(11)7-12-9-15-6-5-13(12)14/h2,4-6,9H,1,3,7-8H2
InChIKeyWFWOZPJJZNMNNV-UHFFFAOYSA-N
MW211.26 g/mol
LogP2.86
Rot. Bonds

About 5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaen-9-one

5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaen-9-one (PubChem CID 57181856) has the molecular formula C14H13NO and a molecular weight of 211.26 g/mol. Its IUPAC name is 5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaen-9-one.

Molecular Properties

Compound Name5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaen-9-one
PubChem CID57181856
Molecular FormulaC14H13NO
Molecular Weight211.26 g/mol
Exact Mass211.10
IUPAC Name5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaen-9-one
SMILESO=C1CC2=C(CCC=C2)Cc2cnccc21
InChIInChI=1S/C14H13NO/c16-14-8-11-4-2-1-3-10(11)7-12-9-15-6-5-13(12)14/h2,4-6,9H,1,3,7-8H2
InChIKeyWFWOZPJJZNMNNV-UHFFFAOYSA-N
XLogP2.86
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaen-9-one?
The IUPAC name of 5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaen-9-one (CID 57181856) is 5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaen-9-one.
What is the SMILES notation for 5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaen-9-one?
The canonical SMILES for 5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaen-9-one is O=C1CC2=C(CCC=C2)Cc2cnccc21.
What is the InChIKey of 5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaen-9-one?
The InChIKey is WFWOZPJJZNMNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO/c16-14-8-11-4-2-1-3-10(11)7-12-9-15-6-5-13(12)14/h2,4-6,9H,1,3,7-8H2.
What are the key properties of 5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaen-9-one?
5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaen-9-one has a molecular weight of 211.26 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12-pentaen-9-one is sourced from PubChem (CID 57181856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).