4-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C15H13NO2 — CID 12921887

IUPAC4-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccccc1)C1C=CC2C1
InChIInChI=1S/C15H13NO2/c17-14-12-9-6-7-10(8-9)13(12)15(18)16(14)11-4-2-1-3-5-11/h1-7,9-10,17-18H,8H2
InChIKeyOXNBYBAAHBWBNW-UHFFFAOYSA-N
MW239.27 g/mol
LogP3.03
Rot. Bonds1

About 4-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

4-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 12921887) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is 4-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID12921887
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name4-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccccc1)C1C=CC2C1
InChIInChI=1S/C15H13NO2/c17-14-12-9-6-7-10(8-9)13(12)15(18)16(14)11-4-2-1-3-5-11/h1-7,9-10,17-18H,8H2
InChIKeyOXNBYBAAHBWBNW-UHFFFAOYSA-N
XLogP3.03
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123175013
2-(4-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123536853
4-Hydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53869288
10-Benzhydrylidene-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54414445
1-(4-Methylphenyl)pyrrole-2,5-diol
CID 90898575
1-(3-Methylphenyl)pyrrole-2,5-diol
CID 91072733
(7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54116784
(7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 54254440
5,6-Dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54264176
5-Methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54348974
(8S)-8-sulfanyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90720303
(1R,7S)-4-(3,4-difluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90733532

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 12921887) is 4-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1-c1ccccc1)C1C=CC2C1.
What is the InChIKey of 4-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is OXNBYBAAHBWBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO2/c17-14-12-9-6-7-10(8-9)13(12)15(18)16(14)11-4-2-1-3-5-11/h1-7,9-10,17-18H,8H2.
What are the key properties of 4-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 239.27 g/mol, XLogP of 3.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 12921887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).