4-[(pyridin-2-yldiazenyl)methyl]benzene-1,2,3-triol

C12H11N3O3 — CID 91935009

IUPAC4-[(pyridin-2-yldiazenyl)methyl]benzene-1,2,3-triol
SMILESOc1ccc(C/N=N/c2ccccn2)c(O)c1O
InChIInChI=1S/C12H11N3O3/c16-9-5-4-8(11(17)12(9)18)7-14-15-10-3-1-2-6-13-10/h1-6,16-18H,7H2/b15-14+
InChIKeyRTTWMCUAAUCGHU-CCEZHUSRSA-N
MW245.24 g/mol
LogP2.48
Rot. Bonds3

About 4-[(pyridin-2-yldiazenyl)methyl]benzene-1,2,3-triol

4-[(pyridin-2-yldiazenyl)methyl]benzene-1,2,3-triol (PubChem CID 91935009) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 4-[(pyridin-2-yldiazenyl)methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[(pyridin-2-yldiazenyl)methyl]benzene-1,2,3-triol
PubChem CID91935009
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name4-[(pyridin-2-yldiazenyl)methyl]benzene-1,2,3-triol
SMILESOc1ccc(C/N=N/c2ccccn2)c(O)c1O
InChIInChI=1S/C12H11N3O3/c16-9-5-4-8(11(17)12(9)18)7-14-15-10-3-1-2-6-13-10/h1-6,16-18H,7H2/b15-14+
InChIKeyRTTWMCUAAUCGHU-CCEZHUSRSA-N
XLogP2.48
TPSA98.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(pyridin-2-yldiazenyl)methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[(pyridin-2-yldiazenyl)methyl]benzene-1,2,3-triol (CID 91935009) is 4-[(pyridin-2-yldiazenyl)methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[(pyridin-2-yldiazenyl)methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[(pyridin-2-yldiazenyl)methyl]benzene-1,2,3-triol is Oc1ccc(C/N=N/c2ccccn2)c(O)c1O.
What is the InChIKey of 4-[(pyridin-2-yldiazenyl)methyl]benzene-1,2,3-triol?
The InChIKey is RTTWMCUAAUCGHU-CCEZHUSRSA-N. The full InChI is InChI=1S/C12H11N3O3/c16-9-5-4-8(11(17)12(9)18)7-14-15-10-3-1-2-6-13-10/h1-6,16-18H,7H2/b15-14+.
What are the key properties of 4-[(pyridin-2-yldiazenyl)methyl]benzene-1,2,3-triol?
4-[(pyridin-2-yldiazenyl)methyl]benzene-1,2,3-triol has a molecular weight of 245.24 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pyridin-2-yldiazenyl)methyl]benzene-1,2,3-triol is sourced from PubChem (CID 91935009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).