3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-4-carbonitrile

C11H10N2O2 — CID 54072690

IUPAC3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-4-carbonitrile
SMILESN#Cn1c(O)c2c(c1O)C1C=CC2CC1
InChIInChI=1S/C11H10N2O2/c12-5-13-10(14)8-6-1-2-7(4-3-6)9(8)11(13)15/h1-2,6-7,14-15H,3-4H2
InChIKeyMHOSWCDBOCMUMW-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.76
Rot. Bonds

About 3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-4-carbonitrile

3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-4-carbonitrile (PubChem CID 54072690) has the molecular formula C11H10N2O2 and a molecular weight of 202.21 g/mol. Its IUPAC name is 3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-4-carbonitrile.

Molecular Properties

Compound Name3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-4-carbonitrile
PubChem CID54072690
Molecular FormulaC11H10N2O2
Molecular Weight202.21 g/mol
Exact Mass202.07
IUPAC Name3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-4-carbonitrile
SMILESN#Cn1c(O)c2c(c1O)C1C=CC2CC1
InChIInChI=1S/C11H10N2O2/c12-5-13-10(14)8-6-1-2-7(4-3-6)9(8)11(13)15/h1-2,6-7,14-15H,3-4H2
InChIKeyMHOSWCDBOCMUMW-UHFFFAOYSA-N
XLogP1.76
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methyl-7-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 53724739
4-Azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 54009209
8-Methyl-10-propan-2-yl-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 90872933
2-Methyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 12842415
4-Ethyl-10-methyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradeca-2,5,8,11,13-pentaene-3,5,9,11-tetrol
CID 53655842
2-Ethyl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53685548
4-(4-Bromobutyl)-4-azatetracyclo[5.4.2.02,6.08,11]trideca-2,5,9,12-tetraene-3,5-diol
CID 53746735
2-Ethenoxy-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53767692
3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-carbonitrile
CID 53807520
1,3-Dihydroxy-4,5,6,7-tetrahydroisoindole-2-carbonitrile
CID 53836461
1-(Dimethylamino)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 53902117
4-Azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 53921731

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-4-carbonitrile?
The IUPAC name of 3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-4-carbonitrile (CID 54072690) is 3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-4-carbonitrile.
What is the SMILES notation for 3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-4-carbonitrile?
The canonical SMILES for 3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-4-carbonitrile is N#Cn1c(O)c2c(c1O)C1C=CC2CC1.
What is the InChIKey of 3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-4-carbonitrile?
The InChIKey is MHOSWCDBOCMUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2/c12-5-13-10(14)8-6-1-2-7(4-3-6)9(8)11(13)15/h1-2,6-7,14-15H,3-4H2.
What are the key properties of 3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-4-carbonitrile?
3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-4-carbonitrile has a molecular weight of 202.21 g/mol, XLogP of 1.76, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-4-carbonitrile is sourced from PubChem (CID 54072690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).