5-bromo-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene

C12H15BrN2 — CID 118055334

IUPAC5-bromo-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
SMILESCC1CN2CCNCc3ccc(Br)c1c32
InChIInChI=1S/C12H15BrN2/c1-8-7-15-5-4-14-6-9-2-3-10(13)11(8)12(9)15/h2-3,8,14H,4-7H2,1H3
InChIKeyNWDWRYLAZDYIBK-UHFFFAOYSA-N
MW267.17 g/mol
LogP2.48
Rot. Bonds

About 5-bromo-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene

5-bromo-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene (PubChem CID 118055334) has the molecular formula C12H15BrN2 and a molecular weight of 267.17 g/mol. Its IUPAC name is 5-bromo-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene.

Molecular Properties

Compound Name5-bromo-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
PubChem CID118055334
Molecular FormulaC12H15BrN2
Molecular Weight267.17 g/mol
Exact Mass266.04
IUPAC Name5-bromo-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
SMILESCC1CN2CCNCc3ccc(Br)c1c32
InChIInChI=1S/C12H15BrN2/c1-8-7-15-5-4-14-6-9-2-3-10(13)11(8)12(9)15/h2-3,8,14H,4-7H2,1H3
InChIKeyNWDWRYLAZDYIBK-UHFFFAOYSA-N
XLogP2.48
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Ver-3323
CID 6604042
5-Bromo-3,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055191
5-Bromo-3-(2,2,2-trifluoroethyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055282
3-Methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055192
3,3-Dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055199
3,3-Diethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055234
5-Bromo-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055293
(2R,3R)-2,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055318
(2S,3R)-2,3-dimethyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene
CID 118055320
Pyrrolo(3,2,1-jk)(1,4)benzodiazepine, 1,2,3,4,6,7-hexahydro-
CID 206823
1-Bromo-4,5,6,7,8,9,10,11-octahydro-5,7a-diazabenzo[ef]heptalene
CID 156017430
2-Methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7-triene
CID 118055232

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The IUPAC name of 5-bromo-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene (CID 118055334) is 5-bromo-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene.
What is the SMILES notation for 5-bromo-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The canonical SMILES for 5-bromo-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene is CC1CN2CCNCc3ccc(Br)c1c32.
What is the InChIKey of 5-bromo-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
The InChIKey is NWDWRYLAZDYIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2/c1-8-7-15-5-4-14-6-9-2-3-10(13)11(8)12(9)15/h2-3,8,14H,4-7H2,1H3.
What are the key properties of 5-bromo-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene?
5-bromo-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene has a molecular weight of 267.17 g/mol, XLogP of 2.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene is sourced from PubChem (CID 118055334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).