4-aminobicyclo[4.2.0]octa-1,3,5-trien-3-ol

C8H9NO — CID 55290844

IUPAC4-aminobicyclo[4.2.0]octa-1,3,5-trien-3-ol
SMILESNc1cc2c(cc1O)CC2
InChIInChI=1S/C8H9NO/c9-7-3-5-1-2-6(5)4-8(7)10/h3-4,10H,1-2,9H2
InChIKeyNJJXXQOISMMCDB-UHFFFAOYSA-N
MW135.17 g/mol
LogP1.07
Rot. Bonds

About 4-aminobicyclo[4.2.0]octa-1,3,5-trien-3-ol

4-aminobicyclo[4.2.0]octa-1,3,5-trien-3-ol (PubChem CID 55290844) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 4-aminobicyclo[4.2.0]octa-1,3,5-trien-3-ol.

Molecular Properties

Compound Name4-aminobicyclo[4.2.0]octa-1,3,5-trien-3-ol
PubChem CID55290844
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name4-aminobicyclo[4.2.0]octa-1,3,5-trien-3-ol
SMILESNc1cc2c(cc1O)CC2
InChIInChI=1S/C8H9NO/c9-7-3-5-1-2-6(5)4-8(7)10/h3-4,10H,1-2,9H2
InChIKeyNJJXXQOISMMCDB-UHFFFAOYSA-N
XLogP1.07
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-aminobicyclo[4.2.0]octa-1,3,5-trien-3-ol?
The IUPAC name of 4-aminobicyclo[4.2.0]octa-1,3,5-trien-3-ol (CID 55290844) is 4-aminobicyclo[4.2.0]octa-1,3,5-trien-3-ol.
What is the SMILES notation for 4-aminobicyclo[4.2.0]octa-1,3,5-trien-3-ol?
The canonical SMILES for 4-aminobicyclo[4.2.0]octa-1,3,5-trien-3-ol is Nc1cc2c(cc1O)CC2.
What is the InChIKey of 4-aminobicyclo[4.2.0]octa-1,3,5-trien-3-ol?
The InChIKey is NJJXXQOISMMCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c9-7-3-5-1-2-6(5)4-8(7)10/h3-4,10H,1-2,9H2.
What are the key properties of 4-aminobicyclo[4.2.0]octa-1,3,5-trien-3-ol?
4-aminobicyclo[4.2.0]octa-1,3,5-trien-3-ol has a molecular weight of 135.17 g/mol, XLogP of 1.07, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobicyclo[4.2.0]octa-1,3,5-trien-3-ol is sourced from PubChem (CID 55290844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).