3-octyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

C13H21NO2 — CID 54122678

IUPAC3-octyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESCCCCCCCCn1c(O)c2c(c1O)C2
InChIInChI=1S/C13H21NO2/c1-2-3-4-5-6-7-8-14-12(15)10-9-11(10)13(14)16/h15-16H,2-9H2,1H3
InChIKeyNOVHHJDYKLZWKU-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.16
Rot. Bonds7

About 3-octyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

3-octyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (PubChem CID 54122678) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-octyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.

Molecular Properties

Compound Name3-octyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
PubChem CID54122678
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-octyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESCCCCCCCCn1c(O)c2c(c1O)C2
InChIInChI=1S/C13H21NO2/c1-2-3-4-5-6-7-8-14-12(15)10-9-11(10)13(14)16/h15-16H,2-9H2,1H3
InChIKeyNOVHHJDYKLZWKU-UHFFFAOYSA-N
XLogP3.16
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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
3,6-Dimethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53702734
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
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
3-Decyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54240222

Frequently Asked Questions

What is the IUPAC name of 3-octyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The IUPAC name of 3-octyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (CID 54122678) is 3-octyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.
What is the SMILES notation for 3-octyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The canonical SMILES for 3-octyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is CCCCCCCCn1c(O)c2c(c1O)C2.
What is the InChIKey of 3-octyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The InChIKey is NOVHHJDYKLZWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-3-4-5-6-7-8-14-12(15)10-9-11(10)13(14)16/h15-16H,2-9H2,1H3.
What are the key properties of 3-octyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
3-octyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol has a molecular weight of 223.32 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is sourced from PubChem (CID 54122678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).