7-amino-6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one

C15H18ClN5O — CID 22164834

IUPAC7-amino-6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one
SMILESCN1CC2CCC1CC2n1nnc2cc(N)c(Cl)cc2c1=O
InChIInChI=1S/C15H18ClN5O/c1-20-7-8-2-3-9(20)4-14(8)21-15(22)10-5-11(16)12(17)6-13(10)18-19-21/h5-6,8-9,14H,2-4,7,17H2,1H3
InChIKeyMNLBKBPTTIUVDV-UHFFFAOYSA-N
MW319.80 g/mol
LogP1.68
Rot. Bonds1

About 7-amino-6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one

7-amino-6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one (PubChem CID 22164834) has the molecular formula C15H18ClN5O and a molecular weight of 319.80 g/mol. Its IUPAC name is 7-amino-6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name7-amino-6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one
PubChem CID22164834
Molecular FormulaC15H18ClN5O
Molecular Weight319.80 g/mol
Exact Mass319.12
IUPAC Name7-amino-6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one
SMILESCN1CC2CCC1CC2n1nnc2cc(N)c(Cl)cc2c1=O
InChIInChI=1S/C15H18ClN5O/c1-20-7-8-2-3-9(20)4-14(8)21-15(22)10-5-11(16)12(17)6-13(10)18-19-21/h5-6,8-9,14H,2-4,7,17H2,1H3
InChIKeyMNLBKBPTTIUVDV-UHFFFAOYSA-N
XLogP1.68
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.80
LogP ≤ 51.68
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-6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one?
The IUPAC name of 7-amino-6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one (CID 22164834) is 7-amino-6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 7-amino-6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one?
The canonical SMILES for 7-amino-6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one is CN1CC2CCC1CC2n1nnc2cc(N)c(Cl)cc2c1=O.
What is the InChIKey of 7-amino-6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one?
The InChIKey is MNLBKBPTTIUVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O/c1-20-7-8-2-3-9(20)4-14(8)21-15(22)10-5-11(16)12(17)6-13(10)18-19-21/h5-6,8-9,14H,2-4,7,17H2,1H3.
What are the key properties of 7-amino-6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one?
7-amino-6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one has a molecular weight of 319.80 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 22164834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).