3-(2-cyclohexylethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

C13H19NO2 — CID 54004529

IUPAC3-(2-cyclohexylethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESOc1c2c(c(O)n1CCC1CCCCC1)C2
InChIInChI=1S/C13H19NO2/c15-12-10-8-11(10)13(16)14(12)7-6-9-4-2-1-3-5-9/h9,15-16H,1-8H2
InChIKeyKNXGYBZHWHVEQF-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.77
Rot. Bonds3

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

3-(2-cyclohexylethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (PubChem CID 54004529) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-(2-cyclohexylethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.

Molecular Properties

Compound Name3-(2-cyclohexylethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
PubChem CID54004529
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-(2-cyclohexylethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESOc1c2c(c(O)n1CCC1CCCCC1)C2
InChIInChI=1S/C13H19NO2/c15-12-10-8-11(10)13(16)14(12)7-6-9-4-2-1-3-5-9/h9,15-16H,1-8H2
InChIKeyKNXGYBZHWHVEQF-UHFFFAOYSA-N
XLogP2.77
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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
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-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
3-Hept-6-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54207313
3-[2-(Cyclohexen-1-yl)ethyl]-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54209033

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclohexylethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The IUPAC name of 3-(2-cyclohexylethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (CID 54004529) is 3-(2-cyclohexylethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.
What is the SMILES notation for 3-(2-cyclohexylethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The canonical SMILES for 3-(2-cyclohexylethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is Oc1c2c(c(O)n1CCC1CCCCC1)C2.
What is the InChIKey of 3-(2-cyclohexylethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The InChIKey is KNXGYBZHWHVEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c15-12-10-8-11(10)13(16)14(12)7-6-9-4-2-1-3-5-9/h9,15-16H,1-8H2.
What are the key properties of 3-(2-cyclohexylethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
3-(2-cyclohexylethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol has a molecular weight of 221.30 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclohexylethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is sourced from PubChem (CID 54004529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).