4-(4-bromophenyl)-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene

C16H13BrN2 — CID 775638

IUPAC4-(4-bromophenyl)-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESBrc1ccc(-c2cc3n(c2)CCn2cccc2-3)cc1
InChIInChI=1S/C16H13BrN2/c17-14-5-3-12(4-6-14)13-10-16-15-2-1-7-18(15)8-9-19(16)11-13/h1-7,10-11H,8-9H2
InChIKeyXSFCIAGEGUAZCW-UHFFFAOYSA-N
MW313.20 g/mol
LogP4.40
Rot. Bonds1

About 4-(4-bromophenyl)-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene

4-(4-bromophenyl)-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (PubChem CID 775638) has the molecular formula C16H13BrN2 and a molecular weight of 313.20 g/mol. Its IUPAC name is 4-(4-bromophenyl)-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene.

Molecular Properties

Compound Name4-(4-bromophenyl)-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
PubChem CID775638
Molecular FormulaC16H13BrN2
Molecular Weight313.20 g/mol
Exact Mass312.03
IUPAC Name4-(4-bromophenyl)-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene
SMILESBrc1ccc(-c2cc3n(c2)CCn2cccc2-3)cc1
InChIInChI=1S/C16H13BrN2/c17-14-5-3-12(4-6-14)13-10-16-15-2-1-7-18(15)8-9-19(16)11-13/h1-7,10-11H,8-9H2
InChIKeyXSFCIAGEGUAZCW-UHFFFAOYSA-N
XLogP4.40
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The IUPAC name of 4-(4-bromophenyl)-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene (CID 775638) is 4-(4-bromophenyl)-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene.
What is the SMILES notation for 4-(4-bromophenyl)-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The canonical SMILES for 4-(4-bromophenyl)-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is Brc1ccc(-c2cc3n(c2)CCn2cccc2-3)cc1.
What is the InChIKey of 4-(4-bromophenyl)-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
The InChIKey is XSFCIAGEGUAZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2/c17-14-5-3-12(4-6-14)13-10-16-15-2-1-7-18(15)8-9-19(16)11-13/h1-7,10-11H,8-9H2.
What are the key properties of 4-(4-bromophenyl)-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene?
4-(4-bromophenyl)-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene has a molecular weight of 313.20 g/mol, XLogP of 4.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-6,9-diazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,10-tetraene is sourced from PubChem (CID 775638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).