11-bromo-3,3-dimethyl-5-oxa-2,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene

C10H10BrN3O — CID 90183669

IUPAC11-bromo-3,3-dimethyl-5-oxa-2,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene
SMILESCC1(C)COc2nc3cnc(Br)cc3n21
InChIInChI=1S/C10H10BrN3O/c1-10(2)5-15-9-13-6-4-12-8(11)3-7(6)14(9)10/h3-4H,5H2,1-2H3
InChIKeyVJOVABTWIZLINW-UHFFFAOYSA-N
MW268.11 g/mol
LogP2.32
Rot. Bonds

About 11-bromo-3,3-dimethyl-5-oxa-2,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene

11-bromo-3,3-dimethyl-5-oxa-2,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene (PubChem CID 90183669) has the molecular formula C10H10BrN3O and a molecular weight of 268.11 g/mol. Its IUPAC name is 11-bromo-3,3-dimethyl-5-oxa-2,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene.

Molecular Properties

Compound Name11-bromo-3,3-dimethyl-5-oxa-2,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene
PubChem CID90183669
Molecular FormulaC10H10BrN3O
Molecular Weight268.11 g/mol
Exact Mass267.00
IUPAC Name11-bromo-3,3-dimethyl-5-oxa-2,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene
SMILESCC1(C)COc2nc3cnc(Br)cc3n21
InChIInChI=1S/C10H10BrN3O/c1-10(2)5-15-9-13-6-4-12-8(11)3-7(6)14(9)10/h3-4H,5H2,1-2H3
InChIKeyVJOVABTWIZLINW-UHFFFAOYSA-N
XLogP2.32
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-bromo-3,3-dimethyl-5-oxa-2,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene?
The IUPAC name of 11-bromo-3,3-dimethyl-5-oxa-2,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene (CID 90183669) is 11-bromo-3,3-dimethyl-5-oxa-2,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene.
What is the SMILES notation for 11-bromo-3,3-dimethyl-5-oxa-2,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene?
The canonical SMILES for 11-bromo-3,3-dimethyl-5-oxa-2,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene is CC1(C)COc2nc3cnc(Br)cc3n21.
What is the InChIKey of 11-bromo-3,3-dimethyl-5-oxa-2,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene?
The InChIKey is VJOVABTWIZLINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O/c1-10(2)5-15-9-13-6-4-12-8(11)3-7(6)14(9)10/h3-4H,5H2,1-2H3.
What are the key properties of 11-bromo-3,3-dimethyl-5-oxa-2,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene?
11-bromo-3,3-dimethyl-5-oxa-2,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene has a molecular weight of 268.11 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-3,3-dimethyl-5-oxa-2,7,10-triazatricyclo[6.4.0.02,6]dodeca-1(12),6,8,10-tetraene is sourced from PubChem (CID 90183669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).