6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one

C16H18ClN5O3 — CID 22164831

IUPAC6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one
SMILESCN1C2CCCC1CC(n1nnc3cc([N+](=O)[O-])c(Cl)cc3c1=O)C2
InChIInChI=1S/C16H18ClN5O3/c1-20-9-3-2-4-10(20)6-11(5-9)21-16(23)12-7-13(17)15(22(24)25)8-14(12)18-19-21/h7-11H,2-6H2,1H3
InChIKeyYOZVSCQDPUEDGT-UHFFFAOYSA-N
MW363.81 g/mol
LogP2.54
Rot. Bonds2

About 6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one

6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one (PubChem CID 22164831) has the molecular formula C16H18ClN5O3 and a molecular weight of 363.81 g/mol. Its IUPAC name is 6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one
PubChem CID22164831
Molecular FormulaC16H18ClN5O3
Molecular Weight363.81 g/mol
Exact Mass363.11
IUPAC Name6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one
SMILESCN1C2CCCC1CC(n1nnc3cc([N+](=O)[O-])c(Cl)cc3c1=O)C2
InChIInChI=1S/C16H18ClN5O3/c1-20-9-3-2-4-10(20)6-11(5-9)21-16(23)12-7-13(17)15(22(24)25)8-14(12)18-19-21/h7-11H,2-6H2,1H3
InChIKeyYOZVSCQDPUEDGT-UHFFFAOYSA-N
XLogP2.54
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 52.54
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 6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one?
The IUPAC name of 6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one (CID 22164831) is 6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one?
The canonical SMILES for 6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one is CN1C2CCCC1CC(n1nnc3cc([N+](=O)[O-])c(Cl)cc3c1=O)C2.
What is the InChIKey of 6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one?
The InChIKey is YOZVSCQDPUEDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN5O3/c1-20-9-3-2-4-10(20)6-11(5-9)21-16(23)12-7-13(17)15(22(24)25)8-14(12)18-19-21/h7-11H,2-6H2,1H3.
What are the key properties of 6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one?
6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one has a molecular weight of 363.81 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 22164831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).