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

C15H12ClNO2 — CID 90918591

IUPAC4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccc(Cl)cc1)C1C=CC2C1
InChIInChI=1S/C15H12ClNO2/c16-10-3-5-11(6-4-10)17-14(18)12-8-1-2-9(7-8)13(12)15(17)19/h1-6,8-9,18-19H,7H2
InChIKeyULVUWVWQKLWOMK-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.68
Rot. Bonds1

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

4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 90918591) has the molecular formula C15H12ClNO2 and a molecular weight of 273.72 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID90918591
Molecular FormulaC15H12ClNO2
Molecular Weight273.72 g/mol
Exact Mass273.06
IUPAC Name4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccc(Cl)cc1)C1C=CC2C1
InChIInChI=1S/C15H12ClNO2/c16-10-3-5-11(6-4-10)17-14(18)12-8-1-2-9(7-8)13(12)15(17)19/h1-6,8-9,18-19H,7H2
InChIKeyULVUWVWQKLWOMK-UHFFFAOYSA-N
XLogP3.68
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.68
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

(1S,7R)-4-(4-piperidin-1-ylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90988271
(1R,7S)-4-[4-(4-methylpiperazin-1-yl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90742417
(1S,7R)-4-naphthalen-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90761301
4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91933162
4-quinolin-7-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91933166
(1S,7R)-4-[4-(diethylamino)naphthalen-1-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91213137
(1S,4R)-2,3-bis(4-chlorophenyl)bicyclo[2.2.1]hepta-2,5-diene
CID 11381420
4-(3-methyl-2-pyridinyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91027860
(1R,7S)-4-(1,4-benzodioxin-6-yl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90877682
1-[2-(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)phenyl]ethanone
CID 91416933
11-(4-bromophenyl)-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadeca-4,9,12-triene-10,12-diol
CID 91210940
(1R,7S,8S,10R)-4-(4-propan-2-ylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90843850

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 90918591) is 4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1-c1ccc(Cl)cc1)C1C=CC2C1.
What is the InChIKey of 4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is ULVUWVWQKLWOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO2/c16-10-3-5-11(6-4-10)17-14(18)12-8-1-2-9(7-8)13(12)15(17)19/h1-6,8-9,18-19H,7H2.
What are the key properties of 4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 273.72 g/mol, XLogP of 3.68, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90918591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).