11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,10-hexaen-12-one

C12H7NO — CID 88657498

IUPAC11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,10-hexaen-12-one
SMILESO=c1nccc2cccc3c2c1C=C3
InChIInChI=1S/C12H7NO/c14-12-10-5-4-8-2-1-3-9(11(8)10)6-7-13-12/h1-7H
InChIKeyVOPMQQIKFYCJFV-UHFFFAOYSA-N
MW181.19 g/mol
LogP2.08
Rot. Bonds

About 11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,10-hexaen-12-one

11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,10-hexaen-12-one (PubChem CID 88657498) has the molecular formula C12H7NO and a molecular weight of 181.19 g/mol. Its IUPAC name is 11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,10-hexaen-12-one.

Molecular Properties

Compound Name11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,10-hexaen-12-one
PubChem CID88657498
Molecular FormulaC12H7NO
Molecular Weight181.19 g/mol
Exact Mass181.05
IUPAC Name11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,10-hexaen-12-one
SMILESO=c1nccc2cccc3c2c1C=C3
InChIInChI=1S/C12H7NO/c14-12-10-5-4-8-2-1-3-9(11(8)10)6-7-13-12/h1-7H
InChIKeyVOPMQQIKFYCJFV-UHFFFAOYSA-N
XLogP2.08
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,10-hexaen-12-one?
The IUPAC name of 11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,10-hexaen-12-one (CID 88657498) is 11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,10-hexaen-12-one.
What is the SMILES notation for 11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,10-hexaen-12-one?
The canonical SMILES for 11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,10-hexaen-12-one is O=c1nccc2cccc3c2c1C=C3.
What is the InChIKey of 11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,10-hexaen-12-one?
The InChIKey is VOPMQQIKFYCJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO/c14-12-10-5-4-8-2-1-3-9(11(8)10)6-7-13-12/h1-7H.
What are the key properties of 11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,10-hexaen-12-one?
11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,10-hexaen-12-one has a molecular weight of 181.19 g/mol, XLogP of 2.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-azatricyclo[6.4.1.04,13]trideca-1(13),2,4,6,8,10-hexaen-12-one is sourced from PubChem (CID 88657498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).