4-(2-bromophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C12H7BrN6 — CID 135455834

IUPAC4-(2-bromophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESBrc1ccccc1-c1nc2c3cn[nH]c3ncn2n1
InChIInChI=1S/C12H7BrN6/c13-9-4-2-1-3-7(9)11-16-12-8-5-15-17-10(8)14-6-19(12)18-11/h1-6H,(H,15,17)
InChIKeyVBALGRZMYLXSDT-UHFFFAOYSA-N
MW315.13 g/mol
LogP2.43
Rot. Bonds1

About 4-(2-bromophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

4-(2-bromophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 135455834) has the molecular formula C12H7BrN6 and a molecular weight of 315.13 g/mol. Its IUPAC name is 4-(2-bromophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-(2-bromophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID135455834
Molecular FormulaC12H7BrN6
Molecular Weight315.13 g/mol
Exact Mass313.99
IUPAC Name4-(2-bromophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESBrc1ccccc1-c1nc2c3cn[nH]c3ncn2n1
InChIInChI=1S/C12H7BrN6/c13-9-4-2-1-3-7(9)11-16-12-8-5-15-17-10(8)14-6-19(12)18-11/h1-6H,(H,15,17)
InChIKeyVBALGRZMYLXSDT-UHFFFAOYSA-N
XLogP2.43
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.13
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 4-(2-bromophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 135455834) is 4-(2-bromophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 4-(2-bromophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 4-(2-bromophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Brc1ccccc1-c1nc2c3cn[nH]c3ncn2n1.
What is the InChIKey of 4-(2-bromophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is VBALGRZMYLXSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN6/c13-9-4-2-1-3-7(9)11-16-12-8-5-15-17-10(8)14-6-19(12)18-11/h1-6H,(H,15,17).
What are the key properties of 4-(2-bromophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-(2-bromophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 315.13 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 135455834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).