5-bromo-9-nitro-1-azatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene

C15H19BrN2O2 — CID 142752322

IUPAC5-bromo-9-nitro-1-azatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene
SMILESO=[N+]([O-])C1Cc2cc(Br)ccc2N2CCCCCCC12
InChIInChI=1S/C15H19BrN2O2/c16-12-6-7-13-11(9-12)10-15(18(19)20)14-5-3-1-2-4-8-17(13)14/h6-7,9,14-15H,1-5,8,10H2
InChIKeySQJOMXMJQXDLCV-UHFFFAOYSA-N
MW339.23 g/mol
LogP3.79
Rot. Bonds1

About 5-bromo-9-nitro-1-azatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene

5-bromo-9-nitro-1-azatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene (PubChem CID 142752322) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 5-bromo-9-nitro-1-azatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene.

Molecular Properties

Compound Name5-bromo-9-nitro-1-azatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene
PubChem CID142752322
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name5-bromo-9-nitro-1-azatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene
SMILESO=[N+]([O-])C1Cc2cc(Br)ccc2N2CCCCCCC12
InChIInChI=1S/C15H19BrN2O2/c16-12-6-7-13-11(9-12)10-15(18(19)20)14-5-3-1-2-4-8-17(13)14/h6-7,9,14-15H,1-5,8,10H2
InChIKeySQJOMXMJQXDLCV-UHFFFAOYSA-N
XLogP3.79
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

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1-(4-bromophenyl)-2-(nitromethyl)piperidine
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1-(4-bromo-2-nitrophenyl)-2-propan-2-ylpyrrolidine
CID 62897062
1-[1-(4-bromo-2-nitrophenyl)pyrrolidin-3-yl]piperidine
CID 63175015
1-[(9R,10S)-5-fluoro-1-azatricyclo[8.7.0.02,7]heptadeca-2(7),3,5-trien-9-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-9-nitro-1-azatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene?
The IUPAC name of 5-bromo-9-nitro-1-azatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene (CID 142752322) is 5-bromo-9-nitro-1-azatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene.
What is the SMILES notation for 5-bromo-9-nitro-1-azatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene?
The canonical SMILES for 5-bromo-9-nitro-1-azatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene is O=[N+]([O-])C1Cc2cc(Br)ccc2N2CCCCCCC12.
What is the InChIKey of 5-bromo-9-nitro-1-azatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene?
The InChIKey is SQJOMXMJQXDLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c16-12-6-7-13-11(9-12)10-15(18(19)20)14-5-3-1-2-4-8-17(13)14/h6-7,9,14-15H,1-5,8,10H2.
What are the key properties of 5-bromo-9-nitro-1-azatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene?
5-bromo-9-nitro-1-azatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene has a molecular weight of 339.23 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-9-nitro-1-azatricyclo[8.6.0.02,7]hexadeca-2(7),3,5-triene is sourced from PubChem (CID 142752322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).