2-bromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-3-yl)phenol

C14H16BrN3O — CID 110537509

IUPAC2-bromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-3-yl)phenol
SMILESOc1ccc(C2NN=C3C4CCN(CC4)C32)cc1Br
InChIInChI=1S/C14H16BrN3O/c15-10-7-9(1-2-11(10)19)13-14-12(16-17-13)8-3-5-18(14)6-4-8/h1-2,7-8,13-14,17,19H,3-6H2
InChIKeyDJWIPDFOFWJFNX-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.25
Rot. Bonds1

About 2-bromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-3-yl)phenol

2-bromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-3-yl)phenol (PubChem CID 110537509) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is 2-bromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-3-yl)phenol.

Molecular Properties

Compound Name2-bromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-3-yl)phenol
PubChem CID110537509
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC Name2-bromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-3-yl)phenol
SMILESOc1ccc(C2NN=C3C4CCN(CC4)C32)cc1Br
InChIInChI=1S/C14H16BrN3O/c15-10-7-9(1-2-11(10)19)13-14-12(16-17-13)8-3-5-18(14)6-4-8/h1-2,7-8,13-14,17,19H,3-6H2
InChIKeyDJWIPDFOFWJFNX-UHFFFAOYSA-N
XLogP2.25
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-3-yl)phenol?
The IUPAC name of 2-bromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-3-yl)phenol (CID 110537509) is 2-bromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-3-yl)phenol.
What is the SMILES notation for 2-bromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-3-yl)phenol?
The canonical SMILES for 2-bromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-3-yl)phenol is Oc1ccc(C2NN=C3C4CCN(CC4)C32)cc1Br.
What is the InChIKey of 2-bromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-3-yl)phenol?
The InChIKey is DJWIPDFOFWJFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c15-10-7-9(1-2-11(10)19)13-14-12(16-17-13)8-3-5-18(14)6-4-8/h1-2,7-8,13-14,17,19H,3-6H2.
What are the key properties of 2-bromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-3-yl)phenol?
2-bromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-3-yl)phenol has a molecular weight of 322.21 g/mol, XLogP of 2.25, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1,4,5-triazatricyclo[5.2.2.02,6]undec-5-en-3-yl)phenol is sourced from PubChem (CID 110537509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).