5-bromo-12-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-imine

C12H9BrN4 — CID 164912175

IUPAC5-bromo-12-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-imine
SMILES[H]/N=c1/c2cc(Br)cnc2nc2cc(C)ccn12
InChIInChI=1S/C12H9BrN4/c1-7-2-3-17-10(4-7)16-12-9(11(17)14)5-8(13)6-15-12/h2-6,14H,1H3/b14-11-
InChIKeyTWHHHDNIKKNJMB-KAMYIIQDSA-N
MW289.14 g/mol
LogP2.43
Rot. Bonds

About 5-bromo-12-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-imine

5-bromo-12-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-imine (PubChem CID 164912175) has the molecular formula C12H9BrN4 and a molecular weight of 289.14 g/mol. Its IUPAC name is 5-bromo-12-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-imine.

Molecular Properties

Compound Name5-bromo-12-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-imine
PubChem CID164912175
Molecular FormulaC12H9BrN4
Molecular Weight289.14 g/mol
Exact Mass288.00
IUPAC Name5-bromo-12-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-imine
SMILES[H]/N=c1/c2cc(Br)cnc2nc2cc(C)ccn12
InChIInChI=1S/C12H9BrN4/c1-7-2-3-17-10(4-7)16-12-9(11(17)14)5-8(13)6-15-12/h2-6,14H,1H3/b14-11-
InChIKeyTWHHHDNIKKNJMB-KAMYIIQDSA-N
XLogP2.43
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-12-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-imine?
The IUPAC name of 5-bromo-12-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-imine (CID 164912175) is 5-bromo-12-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-imine.
What is the SMILES notation for 5-bromo-12-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-imine?
The canonical SMILES for 5-bromo-12-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-imine is [H]/N=c1/c2cc(Br)cnc2nc2cc(C)ccn12.
What is the InChIKey of 5-bromo-12-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-imine?
The InChIKey is TWHHHDNIKKNJMB-KAMYIIQDSA-N. The full InChI is InChI=1S/C12H9BrN4/c1-7-2-3-17-10(4-7)16-12-9(11(17)14)5-8(13)6-15-12/h2-6,14H,1H3/b14-11-.
What are the key properties of 5-bromo-12-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-imine?
5-bromo-12-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-imine has a molecular weight of 289.14 g/mol, XLogP of 2.43, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-12-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,6,9,11,13-hexaen-2-imine is sourced from PubChem (CID 164912175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).