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

C15H17ClN4O — CID 22164835

IUPAC6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one
SMILESCN1CC2CCC1CC2n1nnc2ccc(Cl)cc2c1=O
InChIInChI=1S/C15H17ClN4O/c1-19-8-9-2-4-11(19)7-14(9)20-15(21)12-6-10(16)3-5-13(12)17-18-20/h3,5-6,9,11,14H,2,4,7-8H2,1H3
InChIKeyPYPBOKWMYWQFBH-UHFFFAOYSA-N
MW304.78 g/mol
LogP2.10
Rot. Bonds1

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

6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one (PubChem CID 22164835) has the molecular formula C15H17ClN4O and a molecular weight of 304.78 g/mol. Its IUPAC name is 6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one
PubChem CID22164835
Molecular FormulaC15H17ClN4O
Molecular Weight304.78 g/mol
Exact Mass304.11
IUPAC Name6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one
SMILESCN1CC2CCC1CC2n1nnc2ccc(Cl)cc2c1=O
InChIInChI=1S/C15H17ClN4O/c1-19-8-9-2-4-11(19)7-14(9)20-15(21)12-6-10(16)3-5-13(12)17-18-20/h3,5-6,9,11,14H,2,4,7-8H2,1H3
InChIKeyPYPBOKWMYWQFBH-UHFFFAOYSA-N
XLogP2.10
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-(2-chlorobenzyl)-1,2,3-benzotriazin-4(3H)-one
CID 1252507
1,2,3-Benzotriazin-4(3H)-one, 3-(3-(4-(3-chlorophenyl)-1-piperazinyl)propyl)-, monohydrochloride
CID 24835538
6-Chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,3-benzotriazin-4-one
CID 15634091
7-Amino-6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1,2,3-benzotriazin-4-one
CID 15634093
7-Amino-3-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-1,2,3-benzotriazin-4-one
CID 15634096
(4aR,13bS)-10-chloro-4-methyl-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one
CID 176304399
(4aS,13bR)-10-chloro-4-methyl-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one
CID 176304488
(4aR,13bR)-10-chloro-4-methyl-2,3,4a,5,6,13b-hexahydro-1H-1,6-naphthyridino[5,6-b]quinazolin-8-one
CID 176751834
4-Chloro-2-(2,6-dimethylpiperidine-1-carbonyl)aniline
CID 16784167
1-(2-Amino-5-chlorobenzoyl)piperidine-3-carboxamide
CID 16786579
3-[6-[4-(3-Chlorophenyl)piperazin-1-yl]-6-oxohexyl]-1,2,3-benzotriazin-4-one
CID 4198404
3-Chloro-N-{1-[2-(4-methylpiperidine-1-carbonyl)phenyl]piperidin-4-YL}benzamide
CID 46038102

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one?
The IUPAC name of 6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one (CID 22164835) is 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 6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one?
The canonical SMILES for 6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one is CN1CC2CCC1CC2n1nnc2ccc(Cl)cc2c1=O.
What is the InChIKey of 6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one?
The InChIKey is PYPBOKWMYWQFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4O/c1-19-8-9-2-4-11(19)7-14(9)20-15(21)12-6-10(16)3-5-13(12)17-18-20/h3,5-6,9,11,14H,2,4,7-8H2,1H3.
What are the key properties of 6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one?
6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one has a molecular weight of 304.78 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(2-methyl-2-azabicyclo[2.2.2]octan-5-yl)-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 22164835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).