4-(isoquinolin-5-yliminomethyl)benzene-1,2,3-triol

C16H12N2O3 — CID 2351580

IUPAC4-(isoquinolin-5-yliminomethyl)benzene-1,2,3-triol
SMILESOc1ccc(/C=N/c2cccc3cnccc23)c(O)c1O
InChIInChI=1S/C16H12N2O3/c19-14-5-4-11(15(20)16(14)21)9-18-13-3-1-2-10-8-17-7-6-12(10)13/h1-9,19-21H/b18-9+
InChIKeyARYONMJMXOIYAN-GIJQJNRQSA-N
MW280.28 g/mol
LogP3.10
Rot. Bonds2

About 4-(isoquinolin-5-yliminomethyl)benzene-1,2,3-triol

4-(isoquinolin-5-yliminomethyl)benzene-1,2,3-triol (PubChem CID 2351580) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-(isoquinolin-5-yliminomethyl)benzene-1,2,3-triol.

Molecular Properties

Compound Name4-(isoquinolin-5-yliminomethyl)benzene-1,2,3-triol
PubChem CID2351580
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name4-(isoquinolin-5-yliminomethyl)benzene-1,2,3-triol
SMILESOc1ccc(/C=N/c2cccc3cnccc23)c(O)c1O
InChIInChI=1S/C16H12N2O3/c19-14-5-4-11(15(20)16(14)21)9-18-13-3-1-2-10-8-17-7-6-12(10)13/h1-9,19-21H/b18-9+
InChIKeyARYONMJMXOIYAN-GIJQJNRQSA-N
XLogP3.10
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(isoquinolin-5-yliminomethyl)benzene-1,2,3-triol?
The IUPAC name of 4-(isoquinolin-5-yliminomethyl)benzene-1,2,3-triol (CID 2351580) is 4-(isoquinolin-5-yliminomethyl)benzene-1,2,3-triol.
What is the SMILES notation for 4-(isoquinolin-5-yliminomethyl)benzene-1,2,3-triol?
The canonical SMILES for 4-(isoquinolin-5-yliminomethyl)benzene-1,2,3-triol is Oc1ccc(/C=N/c2cccc3cnccc23)c(O)c1O.
What is the InChIKey of 4-(isoquinolin-5-yliminomethyl)benzene-1,2,3-triol?
The InChIKey is ARYONMJMXOIYAN-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H12N2O3/c19-14-5-4-11(15(20)16(14)21)9-18-13-3-1-2-10-8-17-7-6-12(10)13/h1-9,19-21H/b18-9+.
What are the key properties of 4-(isoquinolin-5-yliminomethyl)benzene-1,2,3-triol?
4-(isoquinolin-5-yliminomethyl)benzene-1,2,3-triol has a molecular weight of 280.28 g/mol, XLogP of 3.10, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(isoquinolin-5-yliminomethyl)benzene-1,2,3-triol is sourced from PubChem (CID 2351580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).