3-benzyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

C14H15NO2 — CID 91195614

IUPAC3-benzyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESCC1(C)c2c1c(O)n(Cc1ccccc1)c2O
InChIInChI=1S/C14H15NO2/c1-14(2)10-11(14)13(17)15(12(10)16)8-9-6-4-3-5-7-9/h3-7,16-17H,8H2,1-2H3
InChIKeyVQTWTVHUAROFDY-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.59
Rot. Bonds2

About 3-benzyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

3-benzyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (PubChem CID 91195614) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-benzyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.

Molecular Properties

Compound Name3-benzyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
PubChem CID91195614
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name3-benzyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESCC1(C)c2c1c(O)n(Cc1ccccc1)c2O
InChIInChI=1S/C14H15NO2/c1-14(2)10-11(14)13(17)15(12(10)16)8-9-6-4-3-5-7-9/h3-7,16-17H,8H2,1-2H3
InChIKeyVQTWTVHUAROFDY-UHFFFAOYSA-N
XLogP2.59
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Methyl-3-phenylpyrrole-2,5-diol
CID 53881854
3-[2-Fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 90779038
3-Benzyl-6-(3,5-difluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 90940123
3-Benzyl-6-(3-bromo-5-fluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 91237343
6-(3-Aminophenyl)-3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 91312947
1-[(4-Fluorophenyl)methyl]pyrrole-2,5-diol
CID 91345057
1-Benzyl-3-(2,2,2-trifluoroethyl)pyrrole-2,5-diol
CID 91401042
2-Benzyl-5-hexyl-1,3-dihydropyrrolo[3,4-c]pyrrole-4,6-diol
CID 91081531
2-Phenyl-4,7-dihydroisoindole-1,3-diol
CID 12842419
3-Benzyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53753688
3-Benzyl-6-methyl-6-pyridin-3-yl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53786639
Ethyl 3-benzyl-2,4-dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate
CID 53829546

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The IUPAC name of 3-benzyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (CID 91195614) is 3-benzyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.
What is the SMILES notation for 3-benzyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The canonical SMILES for 3-benzyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is CC1(C)c2c1c(O)n(Cc1ccccc1)c2O.
What is the InChIKey of 3-benzyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The InChIKey is VQTWTVHUAROFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-14(2)10-11(14)13(17)15(12(10)16)8-9-6-4-3-5-7-9/h3-7,16-17H,8H2,1-2H3.
What are the key properties of 3-benzyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
3-benzyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol has a molecular weight of 229.28 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is sourced from PubChem (CID 91195614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).