2,6-dibromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol

C14H13Br2N3O — CID 136781732

IUPAC2,6-dibromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol
SMILESOc1c(Br)cc(-c2n[nH]c3c2N2CCC3CC2)cc1Br
InChIInChI=1S/C14H13Br2N3O/c15-9-5-8(6-10(16)14(9)20)12-13-11(17-18-12)7-1-3-19(13)4-2-7/h5-7,20H,1-4H2,(H,17,18)
InChIKeyHQQHQJPTCGIJPI-UHFFFAOYSA-N
MW399.09 g/mol
LogP4.00
Rot. Bonds1

About 2,6-dibromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol

2,6-dibromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol (PubChem CID 136781732) has the molecular formula C14H13Br2N3O and a molecular weight of 399.09 g/mol. Its IUPAC name is 2,6-dibromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol.

Molecular Properties

Compound Name2,6-dibromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol
PubChem CID136781732
Molecular FormulaC14H13Br2N3O
Molecular Weight399.09 g/mol
Exact Mass396.94
IUPAC Name2,6-dibromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol
SMILESOc1c(Br)cc(-c2n[nH]c3c2N2CCC3CC2)cc1Br
InChIInChI=1S/C14H13Br2N3O/c15-9-5-8(6-10(16)14(9)20)12-13-11(17-18-12)7-1-3-19(13)4-2-7/h5-7,20H,1-4H2,(H,17,18)
InChIKeyHQQHQJPTCGIJPI-UHFFFAOYSA-N
XLogP4.00
TPSA52.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.09
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,6-dibromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol?
The IUPAC name of 2,6-dibromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol (CID 136781732) is 2,6-dibromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol.
What is the SMILES notation for 2,6-dibromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol?
The canonical SMILES for 2,6-dibromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol is Oc1c(Br)cc(-c2n[nH]c3c2N2CCC3CC2)cc1Br.
What is the InChIKey of 2,6-dibromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol?
The InChIKey is HQQHQJPTCGIJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2N3O/c15-9-5-8(6-10(16)14(9)20)12-13-11(17-18-12)7-1-3-19(13)4-2-7/h5-7,20H,1-4H2,(H,17,18).
What are the key properties of 2,6-dibromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol?
2,6-dibromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol has a molecular weight of 399.09 g/mol, XLogP of 4.00, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undeca-2(6),3-dien-3-yl)phenol is sourced from PubChem (CID 136781732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).