11-aza-7-azoniatricyclo[7.3.1.02,7]trideca-2(7),3-dien-6-one

C11H15N2O+ — CID 20581474

IUPAC11-aza-7-azoniatricyclo[7.3.1.02,7]trideca-2(7),3-dien-6-one
SMILESO=C1CC=CC2=[N+]1CC1CNCC2C1
InChIInChI=1S/C11H15N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-2,8-9,12H,3-7H2/q+1
InChIKeyBJRZKFHLEUPRBX-UHFFFAOYSA-N
MW191.25 g/mol
LogP0.17
Rot. Bonds

About 11-aza-7-azoniatricyclo[7.3.1.02,7]trideca-2(7),3-dien-6-one

11-aza-7-azoniatricyclo[7.3.1.02,7]trideca-2(7),3-dien-6-one (PubChem CID 20581474) has the molecular formula C11H15N2O+ and a molecular weight of 191.25 g/mol. Its IUPAC name is 11-aza-7-azoniatricyclo[7.3.1.02,7]trideca-2(7),3-dien-6-one.

Molecular Properties

Compound Name11-aza-7-azoniatricyclo[7.3.1.02,7]trideca-2(7),3-dien-6-one
PubChem CID20581474
Molecular FormulaC11H15N2O+
Molecular Weight191.25 g/mol
Exact Mass191.12
IUPAC Name11-aza-7-azoniatricyclo[7.3.1.02,7]trideca-2(7),3-dien-6-one
SMILESO=C1CC=CC2=[N+]1CC1CNCC2C1
InChIInChI=1S/C11H15N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-2,8-9,12H,3-7H2/q+1
InChIKeyBJRZKFHLEUPRBX-UHFFFAOYSA-N
XLogP0.17
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-aza-7-azoniatricyclo[7.3.1.02,7]trideca-2(7),3-dien-6-one?
The IUPAC name of 11-aza-7-azoniatricyclo[7.3.1.02,7]trideca-2(7),3-dien-6-one (CID 20581474) is 11-aza-7-azoniatricyclo[7.3.1.02,7]trideca-2(7),3-dien-6-one.
What is the SMILES notation for 11-aza-7-azoniatricyclo[7.3.1.02,7]trideca-2(7),3-dien-6-one?
The canonical SMILES for 11-aza-7-azoniatricyclo[7.3.1.02,7]trideca-2(7),3-dien-6-one is O=C1CC=CC2=[N+]1CC1CNCC2C1.
What is the InChIKey of 11-aza-7-azoniatricyclo[7.3.1.02,7]trideca-2(7),3-dien-6-one?
The InChIKey is BJRZKFHLEUPRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N2O/c14-11-3-1-2-10-9-4-8(5-12-6-9)7-13(10)11/h1-2,8-9,12H,3-7H2/q+1.
What are the key properties of 11-aza-7-azoniatricyclo[7.3.1.02,7]trideca-2(7),3-dien-6-one?
11-aza-7-azoniatricyclo[7.3.1.02,7]trideca-2(7),3-dien-6-one has a molecular weight of 191.25 g/mol, XLogP of 0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-aza-7-azoniatricyclo[7.3.1.02,7]trideca-2(7),3-dien-6-one is sourced from PubChem (CID 20581474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).