9-bromo-N-ethyl-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine

C12H14BrN5 — CID 169074657

IUPAC9-bromo-N-ethyl-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine
SMILESCC/N=c1\ncc2cc(Br)c3n(c-2n1)CCCN3
InChIInChI=1S/C12H14BrN5/c1-2-14-12-16-7-8-6-9(13)11-15-4-3-5-18(11)10(8)17-12/h6-7,15H,2-5H2,1H3/b14-12+
InChIKeyPLUGTHXYWKYLDU-WYMLVPIESA-N
MW308.18 g/mol
LogP1.88
Rot. Bonds1

About 9-bromo-N-ethyl-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine

9-bromo-N-ethyl-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine (PubChem CID 169074657) has the molecular formula C12H14BrN5 and a molecular weight of 308.18 g/mol. Its IUPAC name is 9-bromo-N-ethyl-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine.

Molecular Properties

Compound Name9-bromo-N-ethyl-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine
PubChem CID169074657
Molecular FormulaC12H14BrN5
Molecular Weight308.18 g/mol
Exact Mass307.04
IUPAC Name9-bromo-N-ethyl-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine
SMILESCC/N=c1\ncc2cc(Br)c3n(c-2n1)CCCN3
InChIInChI=1S/C12H14BrN5/c1-2-14-12-16-7-8-6-9(13)11-15-4-3-5-18(11)10(8)17-12/h6-7,15H,2-5H2,1H3/b14-12+
InChIKeyPLUGTHXYWKYLDU-WYMLVPIESA-N
XLogP1.88
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-bromo-N-ethyl-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-bromo-N-ethyl-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine?
The IUPAC name of 9-bromo-N-ethyl-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine (CID 169074657) is 9-bromo-N-ethyl-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine.
What is the SMILES notation for 9-bromo-N-ethyl-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine?
The canonical SMILES for 9-bromo-N-ethyl-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine is CC/N=c1\ncc2cc(Br)c3n(c-2n1)CCCN3.
What is the InChIKey of 9-bromo-N-ethyl-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine?
The InChIKey is PLUGTHXYWKYLDU-WYMLVPIESA-N. The full InChI is InChI=1S/C12H14BrN5/c1-2-14-12-16-7-8-6-9(13)11-15-4-3-5-18(11)10(8)17-12/h6-7,15H,2-5H2,1H3/b14-12+.
What are the key properties of 9-bromo-N-ethyl-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine?
9-bromo-N-ethyl-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine has a molecular weight of 308.18 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-N-ethyl-1,3,5,11-tetrazatricyclo[8.4.0.02,7]tetradeca-2,5,7,9-tetraen-4-imine is sourced from PubChem (CID 169074657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).