6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one

C15H16ClN5O3 — CID 15634092

IUPAC6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one
SMILESCN1C2CCC1CC(n1nnc3cc([N+](=O)[O-])c(Cl)cc3c1=O)C2
InChIInChI=1S/C15H16ClN5O3/c1-19-8-2-3-9(19)5-10(4-8)20-15(22)11-6-12(16)14(21(23)24)7-13(11)17-18-20/h6-10H,2-5H2,1H3
InChIKeyNEYIAWIOWQSPRS-UHFFFAOYSA-N
MW349.78 g/mol
LogP2.15
Rot. Bonds2

About 6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one

6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one (PubChem CID 15634092) has the molecular formula C15H16ClN5O3 and a molecular weight of 349.78 g/mol. Its IUPAC name is 6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one
PubChem CID15634092
Molecular FormulaC15H16ClN5O3
Molecular Weight349.78 g/mol
Exact Mass349.09
IUPAC Name6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one
SMILESCN1C2CCC1CC(n1nnc3cc([N+](=O)[O-])c(Cl)cc3c1=O)C2
InChIInChI=1S/C15H16ClN5O3/c1-19-8-2-3-9(19)5-10(4-8)20-15(22)11-6-12(16)14(21(23)24)7-13(11)17-18-20/h6-10H,2-5H2,1H3
InChIKeyNEYIAWIOWQSPRS-UHFFFAOYSA-N
XLogP2.15
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.78
LogP ≤ 52.15
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-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one?
The IUPAC name of 6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one (CID 15634092) is 6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one?
The canonical SMILES for 6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one is CN1C2CCC1CC(n1nnc3cc([N+](=O)[O-])c(Cl)cc3c1=O)C2.
What is the InChIKey of 6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one?
The InChIKey is NEYIAWIOWQSPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5O3/c1-19-8-2-3-9(19)5-10(4-8)20-15(22)11-6-12(16)14(21(23)24)7-13(11)17-18-20/h6-10H,2-5H2,1H3.
What are the key properties of 6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one?
6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one has a molecular weight of 349.78 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-7-nitro-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 15634092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).