4-(4-bromo-3-methylphenyl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C15H15BrN2O2 — CID 90892125

IUPAC4-(4-bromo-3-methylphenyl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESCc1cc(-n2c(O)c3c(c2O)C2CCC3N2)ccc1Br
InChIInChI=1S/C15H15BrN2O2/c1-7-6-8(2-3-9(7)16)18-14(19)12-10-4-5-11(17-10)13(12)15(18)20/h2-3,6,10-11,17,19-20H,4-5H2,1H3
InChIKeyLTPZTPVBLQBPMH-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.44
Rot. Bonds1

About 4-(4-bromo-3-methylphenyl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

4-(4-bromo-3-methylphenyl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 90892125) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 4-(4-bromo-3-methylphenyl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name4-(4-bromo-3-methylphenyl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID90892125
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name4-(4-bromo-3-methylphenyl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESCc1cc(-n2c(O)c3c(c2O)C2CCC3N2)ccc1Br
InChIInChI=1S/C15H15BrN2O2/c1-7-6-8(2-3-9(7)16)18-14(19)12-10-4-5-11(17-10)13(12)15(18)20/h2-3,6,10-11,17,19-20H,4-5H2,1H3
InChIKeyLTPZTPVBLQBPMH-UHFFFAOYSA-N
XLogP3.44
TPSA57.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylphenyl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of 4-(4-bromo-3-methylphenyl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 90892125) is 4-(4-bromo-3-methylphenyl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for 4-(4-bromo-3-methylphenyl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for 4-(4-bromo-3-methylphenyl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is Cc1cc(-n2c(O)c3c(c2O)C2CCC3N2)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methylphenyl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is LTPZTPVBLQBPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-7-6-8(2-3-9(7)16)18-14(19)12-10-4-5-11(17-10)13(12)15(18)20/h2-3,6,10-11,17,19-20H,4-5H2,1H3.
What are the key properties of 4-(4-bromo-3-methylphenyl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
4-(4-bromo-3-methylphenyl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 335.20 g/mol, XLogP of 3.44, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylphenyl)-4,10-diazatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 90892125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).