5-bromo-12-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene

C12H14BrN3 — CID 162388621

IUPAC5-bromo-12-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
SMILESCN1CCc2[nH]c3nc(Br)ccc3c2CC1
InChIInChI=1S/C12H14BrN3/c1-16-6-4-8-9-2-3-11(13)15-12(9)14-10(8)5-7-16/h2-3H,4-7H2,1H3,(H,14,15)
InChIKeyIBTBJZRGSFWDQD-UHFFFAOYSA-N
MW280.17 g/mol
LogP2.36
Rot. Bonds

About 5-bromo-12-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene

5-bromo-12-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene (PubChem CID 162388621) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 5-bromo-12-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene.

Molecular Properties

Compound Name5-bromo-12-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
PubChem CID162388621
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name5-bromo-12-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene
SMILESCN1CCc2[nH]c3nc(Br)ccc3c2CC1
InChIInChI=1S/C12H14BrN3/c1-16-6-4-8-9-2-3-11(13)15-12(9)14-10(8)5-7-16/h2-3H,4-7H2,1H3,(H,14,15)
InChIKeyIBTBJZRGSFWDQD-UHFFFAOYSA-N
XLogP2.36
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

5-cyclopropyloxy-12-methyl-4,6,8,12-tetrazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraene
CID 168762150
triethyl-(3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indol-8-yl)silane
CID 168762229
5,12-dimethyl-5,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3-trien-6-one
CID 167172411
7-methyl-2-sulfanylidene-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-4-carboxylic acid
CID 83871664
2-bromo-6-methyl-4,5,7,8-tetrahydro-1H-pyrrolo[2,3-d]azepine
CID 84792524
10-methoxy-3,9-dimethyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
CID 154694334
8-chloro-9-fluoro-3-methyl-2,4,5,6-tetrahydro-1H-azepino[4,5-b]indole
CID 168762160
2-methyl-1,3,4,5-tetrahydrobenzo[c][1,6]naphthyridin-6-one
CID 142873431
tert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
CID 122580752
6-methyl-4,5,7,8-tetrahydro-1H-pyrrolo[2,3-d]azepine
CID 143582940
2,7-dimethyl-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 687265
17-methyl-17-azatetracyclo[12.5.0.02,7.08,13]nonadeca-1(14),2,4,6,8,10,12-heptaene
CID 12566036

Frequently Asked Questions

What is the IUPAC name of 5-bromo-12-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene?
The IUPAC name of 5-bromo-12-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene (CID 162388621) is 5-bromo-12-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene.
What is the SMILES notation for 5-bromo-12-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene?
The canonical SMILES for 5-bromo-12-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene is CN1CCc2[nH]c3nc(Br)ccc3c2CC1.
What is the InChIKey of 5-bromo-12-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene?
The InChIKey is IBTBJZRGSFWDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-16-6-4-8-9-2-3-11(13)15-12(9)14-10(8)5-7-16/h2-3H,4-7H2,1H3,(H,14,15).
What are the key properties of 5-bromo-12-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene?
5-bromo-12-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene has a molecular weight of 280.17 g/mol, XLogP of 2.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-12-methyl-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene is sourced from PubChem (CID 162388621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).