4-methyl-4-azatetracyclo[5.4.1.01,10.02,6]dodeca-2,5,8-triene-3,5-diol

C12H13NO2 — CID 91029295

IUPAC4-methyl-4-azatetracyclo[5.4.1.01,10.02,6]dodeca-2,5,8-triene-3,5-diol
SMILESCn1c(O)c2c(c1O)C13CC2C=CC1C3
InChIInChI=1S/C12H13NO2/c1-13-10(14)8-6-2-3-7-5-12(7,4-6)9(8)11(13)15/h2-3,6-7,14-15H,4-5H2,1H3
InChIKeySFYONNRSNNEJBK-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.75
Rot. Bonds

About 4-methyl-4-azatetracyclo[5.4.1.01,10.02,6]dodeca-2,5,8-triene-3,5-diol

4-methyl-4-azatetracyclo[5.4.1.01,10.02,6]dodeca-2,5,8-triene-3,5-diol (PubChem CID 91029295) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 4-methyl-4-azatetracyclo[5.4.1.01,10.02,6]dodeca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name4-methyl-4-azatetracyclo[5.4.1.01,10.02,6]dodeca-2,5,8-triene-3,5-diol
PubChem CID91029295
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name4-methyl-4-azatetracyclo[5.4.1.01,10.02,6]dodeca-2,5,8-triene-3,5-diol
SMILESCn1c(O)c2c(c1O)C13CC2C=CC1C3
InChIInChI=1S/C12H13NO2/c1-13-10(14)8-6-2-3-7-5-12(7,4-6)9(8)11(13)15/h2-3,6-7,14-15H,4-5H2,1H3
InChIKeySFYONNRSNNEJBK-UHFFFAOYSA-N
XLogP1.75
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methyl-4-azatetracyclo[5.4.1.01,10.02,6]dodeca-2,5,8-triene-3,5-diol with MolForge

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Related Compounds

[(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxy-(dimethylamino)methylidene]-dimethylazanium
CID 53798661
4-Hydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53869288
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
2-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid
CID 123433461
4-[2-[3,5-Dihydroxy-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl]ethyl]-1-(2-methylprop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53654153
4-(2-Ethylheptyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53684006
(7R)-4-(oxiran-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53684042
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
4-Pent-4-en-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53751710
4-[6-(3,5-Dihydroxy-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)hexyl]-1-prop-2-enyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53805122
3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-carbonitrile
CID 53807520

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-azatetracyclo[5.4.1.01,10.02,6]dodeca-2,5,8-triene-3,5-diol?
The IUPAC name of 4-methyl-4-azatetracyclo[5.4.1.01,10.02,6]dodeca-2,5,8-triene-3,5-diol (CID 91029295) is 4-methyl-4-azatetracyclo[5.4.1.01,10.02,6]dodeca-2,5,8-triene-3,5-diol.
What is the SMILES notation for 4-methyl-4-azatetracyclo[5.4.1.01,10.02,6]dodeca-2,5,8-triene-3,5-diol?
The canonical SMILES for 4-methyl-4-azatetracyclo[5.4.1.01,10.02,6]dodeca-2,5,8-triene-3,5-diol is Cn1c(O)c2c(c1O)C13CC2C=CC1C3.
What is the InChIKey of 4-methyl-4-azatetracyclo[5.4.1.01,10.02,6]dodeca-2,5,8-triene-3,5-diol?
The InChIKey is SFYONNRSNNEJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c1-13-10(14)8-6-2-3-7-5-12(7,4-6)9(8)11(13)15/h2-3,6-7,14-15H,4-5H2,1H3.
What are the key properties of 4-methyl-4-azatetracyclo[5.4.1.01,10.02,6]dodeca-2,5,8-triene-3,5-diol?
4-methyl-4-azatetracyclo[5.4.1.01,10.02,6]dodeca-2,5,8-triene-3,5-diol has a molecular weight of 203.24 g/mol, XLogP of 1.75, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-azatetracyclo[5.4.1.01,10.02,6]dodeca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 91029295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).