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

C12H19NO2 — CID 54181825

IUPAC3-heptyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESCCCCCCCn1c(O)c2c(c1O)C2
InChIInChI=1S/C12H19NO2/c1-2-3-4-5-6-7-13-11(14)9-8-10(9)12(13)15/h14-15H,2-8H2,1H3
InChIKeyPCIUUPFXZZOOCC-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.77
Rot. Bonds6

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

3-heptyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (PubChem CID 54181825) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-heptyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.

Molecular Properties

Compound Name3-heptyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
PubChem CID54181825
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-heptyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESCCCCCCCn1c(O)c2c(c1O)C2
InChIInChI=1S/C12H19NO2/c1-2-3-4-5-6-7-13-11(14)9-8-10(9)12(13)15/h14-15H,2-8H2,1H3
InChIKeyPCIUUPFXZZOOCC-UHFFFAOYSA-N
XLogP2.77
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.77
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
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-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-heptyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The IUPAC name of 3-heptyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (CID 54181825) is 3-heptyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.
What is the SMILES notation for 3-heptyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The canonical SMILES for 3-heptyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is CCCCCCCn1c(O)c2c(c1O)C2.
What is the InChIKey of 3-heptyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The InChIKey is PCIUUPFXZZOOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-2-3-4-5-6-7-13-11(14)9-8-10(9)12(13)15/h14-15H,2-8H2,1H3.
What are the key properties of 3-heptyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
3-heptyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol has a molecular weight of 209.29 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is sourced from PubChem (CID 54181825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).