4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C16H14BrNO2 — CID 91933162

IUPAC4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCc1cc(-n2c(O)c3c(c2O)C2C=CC3C2)ccc1Br
InChIInChI=1S/C16H14BrNO2/c1-8-6-11(4-5-12(8)17)18-15(19)13-9-2-3-10(7-9)14(13)16(18)20/h2-6,9-10,19-20H,7H2,1H3
InChIKeyIWPFPWFVJKESEG-UHFFFAOYSA-N
MW332.20 g/mol
LogP4.10
Rot. Bonds1

About 4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 91933162) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID91933162
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESCc1cc(-n2c(O)c3c(c2O)C2C=CC3C2)ccc1Br
InChIInChI=1S/C16H14BrNO2/c1-8-6-11(4-5-12(8)17)18-15(19)13-9-2-3-10(7-9)14(13)16(18)20/h2-6,9-10,19-20H,7H2,1H3
InChIKeyIWPFPWFVJKESEG-UHFFFAOYSA-N
XLogP4.10
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 91933162) is 4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Cc1cc(-n2c(O)c3c(c2O)C2C=CC3C2)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is IWPFPWFVJKESEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c1-8-6-11(4-5-12(8)17)18-15(19)13-9-2-3-10(7-9)14(13)16(18)20/h2-6,9-10,19-20H,7H2,1H3.
What are the key properties of 4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 332.20 g/mol, XLogP of 4.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 91933162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).