3-hept-6-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

C12H17NO2 — CID 54207313

IUPAC3-hept-6-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESC=CCCCCCn1c(O)c2c(c1O)C2
InChIInChI=1S/C12H17NO2/c1-2-3-4-5-6-7-13-11(14)9-8-10(9)12(13)15/h2,14-15H,1,3-8H2
InChIKeyPTKGEFFGSBXZNS-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.55
Rot. Bonds6

About 3-hept-6-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

3-hept-6-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (PubChem CID 54207313) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 3-hept-6-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.

Molecular Properties

Compound Name3-hept-6-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
PubChem CID54207313
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name3-hept-6-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESC=CCCCCCn1c(O)c2c(c1O)C2
InChIInChI=1S/C12H17NO2/c1-2-3-4-5-6-7-13-11(14)9-8-10(9)12(13)15/h2,14-15H,1,3-8H2
InChIKeyPTKGEFFGSBXZNS-UHFFFAOYSA-N
XLogP2.55
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
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
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-hept-6-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The IUPAC name of 3-hept-6-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (CID 54207313) is 3-hept-6-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.
What is the SMILES notation for 3-hept-6-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The canonical SMILES for 3-hept-6-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is C=CCCCCCn1c(O)c2c(c1O)C2.
What is the InChIKey of 3-hept-6-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The InChIKey is PTKGEFFGSBXZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-3-4-5-6-7-13-11(14)9-8-10(9)12(13)15/h2,14-15H,1,3-8H2.
What are the key properties of 3-hept-6-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
3-hept-6-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol has a molecular weight of 207.27 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hept-6-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is sourced from PubChem (CID 54207313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).