3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-nitro-1,2,3-benzotriazin-4-one

C14H14ClN5O3 — CID 15634095

IUPAC3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-nitro-1,2,3-benzotriazin-4-one
SMILESO=c1c2cc(Cl)c([N+](=O)[O-])cc2nnn1C1CN2CCC1CC2
InChIInChI=1S/C14H14ClN5O3/c15-10-5-9-11(6-12(10)20(22)23)16-17-19(14(9)21)13-7-18-3-1-8(13)2-4-18/h5-6,8,13H,1-4,7H2
InChIKeyXULVFQFXXXVUPZ-UHFFFAOYSA-N
MW335.75 g/mol
LogP1.62
Rot. Bonds2

About 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-nitro-1,2,3-benzotriazin-4-one

3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-nitro-1,2,3-benzotriazin-4-one (PubChem CID 15634095) has the molecular formula C14H14ClN5O3 and a molecular weight of 335.75 g/mol. Its IUPAC name is 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-nitro-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-nitro-1,2,3-benzotriazin-4-one
PubChem CID15634095
Molecular FormulaC14H14ClN5O3
Molecular Weight335.75 g/mol
Exact Mass335.08
IUPAC Name3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-nitro-1,2,3-benzotriazin-4-one
SMILESO=c1c2cc(Cl)c([N+](=O)[O-])cc2nnn1C1CN2CCC1CC2
InChIInChI=1S/C14H14ClN5O3/c15-10-5-9-11(6-12(10)20(22)23)16-17-19(14(9)21)13-7-18-3-1-8(13)2-4-18/h5-6,8,13H,1-4,7H2
InChIKeyXULVFQFXXXVUPZ-UHFFFAOYSA-N
XLogP1.62
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.75
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-nitro-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-nitro-1,2,3-benzotriazin-4-one (CID 15634095) is 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-nitro-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-nitro-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-nitro-1,2,3-benzotriazin-4-one is O=c1c2cc(Cl)c([N+](=O)[O-])cc2nnn1C1CN2CCC1CC2.
What is the InChIKey of 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-nitro-1,2,3-benzotriazin-4-one?
The InChIKey is XULVFQFXXXVUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O3/c15-10-5-9-11(6-12(10)20(22)23)16-17-19(14(9)21)13-7-18-3-1-8(13)2-4-18/h5-6,8,13H,1-4,7H2.
What are the key properties of 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-nitro-1,2,3-benzotriazin-4-one?
3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-nitro-1,2,3-benzotriazin-4-one has a molecular weight of 335.75 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-7-nitro-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 15634095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).