3-[2-(cyclohexen-1-yl)ethyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

C13H17NO2 — CID 54209033

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESOc1c2c(c(O)n1CCC1=CCCCC1)C2
InChIInChI=1S/C13H17NO2/c15-12-10-8-11(10)13(16)14(12)7-6-9-4-2-1-3-5-9/h4,15-16H,1-3,5-8H2
InChIKeyPUPSJDGRESLCEO-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.69
Rot. Bonds3

About 3-[2-(cyclohexen-1-yl)ethyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

3-[2-(cyclohexen-1-yl)ethyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (PubChem CID 54209033) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
PubChem CID54209033
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESOc1c2c(c(O)n1CCC1=CCCCC1)C2
InChIInChI=1S/C13H17NO2/c15-12-10-8-11(10)13(16)14(12)7-6-9-4-2-1-3-5-9/h4,15-16H,1-3,5-8H2
InChIKeyPUPSJDGRESLCEO-UHFFFAOYSA-N
XLogP2.69
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.69
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

3-(7,7-Difluoroheptyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54434876
3-(6-Fluorohexyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54504455
2-Octadecyl-4,7-dihydroisoindole-1,3-diol
CID 53636654
3,6-Dimethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53702734
3-Benzyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53753688
3-Butyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53941778
3-Octan-2-yl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53991419
3-(2-Cyclohexylethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54004529
3-Octyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54122678
7-(2,4-Dihydroxy-3-azabicyclo[3.1.0]hexa-1,4-dien-3-yl)heptanal
CID 54126529
3-[6-[Tert-butyl(dimethyl)silyl]oxyhexyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54138019
3-Heptyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54181825

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (CID 54209033) is 3-[2-(cyclohexen-1-yl)ethyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is Oc1c2c(c(O)n1CCC1=CCCCC1)C2.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The InChIKey is PUPSJDGRESLCEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c15-12-10-8-11(10)13(16)14(12)7-6-9-4-2-1-3-5-9/h4,15-16H,1-3,5-8H2.
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
3-[2-(cyclohexen-1-yl)ethyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol has a molecular weight of 219.28 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is sourced from PubChem (CID 54209033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).