4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

C12H13NO2 — CID 123213113

IUPAC4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESC#CCn1c(O)c2c(c1O)C1CCC2C1
InChIInChI=1S/C12H13NO2/c1-2-5-13-11(14)9-7-3-4-8(6-7)10(9)12(13)15/h1,7-8,14-15H,3-6H2
InChIKeyWNVCODRIWIFSFG-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.90
Rot. Bonds1

About 4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol

4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (PubChem CID 123213113) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
PubChem CID123213113
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
SMILESC#CCn1c(O)c2c(c1O)C1CCC2C1
InChIInChI=1S/C12H13NO2/c1-2-5-13-11(14)9-7-3-4-8(6-7)10(9)12(13)15/h1,7-8,14-15H,3-6H2
InChIKeyWNVCODRIWIFSFG-UHFFFAOYSA-N
XLogP1.90
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-Fluoro-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 123233301
4-Hydroxy-1,7,8,9,10-pentamethyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90980669
4-(2-Ethylheptyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53684006
2-Ethyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53685548
4-Octan-3-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53714096
4-(2-Ethylhexyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53715431
8,9-Dimethyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 53738803
4-Pent-4-en-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53751710
[3-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl)cyclohexyl]methyl methanesulfonate
CID 53768730
3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-carbonitrile
CID 53807520
4-Hepta-1,6-dien-4-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53835179
1,4-Bis(prop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53849922

Frequently Asked Questions

What is the IUPAC name of 4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The IUPAC name of 4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol (CID 123213113) is 4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol.
What is the SMILES notation for 4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The canonical SMILES for 4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is C#CCn1c(O)c2c(c1O)C1CCC2C1.
What is the InChIKey of 4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
The InChIKey is WNVCODRIWIFSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-2-5-13-11(14)9-7-3-4-8(6-7)10(9)12(13)15/h1,7-8,14-15H,3-6H2.
What are the key properties of 4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol?
4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol has a molecular weight of 203.24 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol is sourced from PubChem (CID 123213113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).