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

C14H16ClN5O — CID 15634096

IUPAC7-amino-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1,2,3-benzotriazin-4-one
SMILESNc1cc2nnn(C3CN4CCC3CC4)c(=O)c2cc1Cl
InChIInChI=1S/C14H16ClN5O/c15-10-5-9-12(6-11(10)16)17-18-20(14(9)21)13-7-19-3-1-8(13)2-4-19/h5-6,8,13H,1-4,7,16H2
InChIKeySOUJNUFXKZUHSL-UHFFFAOYSA-N
MW305.77 g/mol
LogP1.29
Rot. Bonds1

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

7-amino-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1,2,3-benzotriazin-4-one (PubChem CID 15634096) has the molecular formula C14H16ClN5O and a molecular weight of 305.77 g/mol. Its IUPAC name is 7-amino-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name7-amino-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1,2,3-benzotriazin-4-one
PubChem CID15634096
Molecular FormulaC14H16ClN5O
Molecular Weight305.77 g/mol
Exact Mass305.10
IUPAC Name7-amino-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1,2,3-benzotriazin-4-one
SMILESNc1cc2nnn(C3CN4CCC3CC4)c(=O)c2cc1Cl
InChIInChI=1S/C14H16ClN5O/c15-10-5-9-12(6-11(10)16)17-18-20(14(9)21)13-7-19-3-1-8(13)2-4-19/h5-6,8,13H,1-4,7,16H2
InChIKeySOUJNUFXKZUHSL-UHFFFAOYSA-N
XLogP1.29
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.77
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1,2,3-benzotriazin-4-one?
The IUPAC name of 7-amino-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1,2,3-benzotriazin-4-one (CID 15634096) is 7-amino-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 7-amino-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1,2,3-benzotriazin-4-one?
The canonical SMILES for 7-amino-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1,2,3-benzotriazin-4-one is Nc1cc2nnn(C3CN4CCC3CC4)c(=O)c2cc1Cl.
What is the InChIKey of 7-amino-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1,2,3-benzotriazin-4-one?
The InChIKey is SOUJNUFXKZUHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O/c15-10-5-9-12(6-11(10)16)17-18-20(14(9)21)13-7-19-3-1-8(13)2-4-19/h5-6,8,13H,1-4,7,16H2.
What are the key properties of 7-amino-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1,2,3-benzotriazin-4-one?
7-amino-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1,2,3-benzotriazin-4-one has a molecular weight of 305.77 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 15634096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).