4-[(3-ethynylphenyl)diazenyl]-2-(hydroxymethyl)phenol

C15H12N2O2 — CID 136791477

IUPAC4-[(3-ethynylphenyl)diazenyl]-2-(hydroxymethyl)phenol
SMILESC#Cc1cccc(/N=N/c2ccc(O)c(CO)c2)c1
InChIInChI=1S/C15H12N2O2/c1-2-11-4-3-5-13(8-11)16-17-14-6-7-15(19)12(9-14)10-18/h1,3-9,18-19H,10H2/b17-16+
InChIKeySLZNWENNMNEAGG-WUKNDPDISA-N
MW252.27 g/mol
LogP3.28
Rot. Bonds3

About 4-[(3-ethynylphenyl)diazenyl]-2-(hydroxymethyl)phenol

4-[(3-ethynylphenyl)diazenyl]-2-(hydroxymethyl)phenol (PubChem CID 136791477) has the molecular formula C15H12N2O2 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-[(3-ethynylphenyl)diazenyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[(3-ethynylphenyl)diazenyl]-2-(hydroxymethyl)phenol
PubChem CID136791477
Molecular FormulaC15H12N2O2
Molecular Weight252.27 g/mol
Exact Mass252.09
IUPAC Name4-[(3-ethynylphenyl)diazenyl]-2-(hydroxymethyl)phenol
SMILESC#Cc1cccc(/N=N/c2ccc(O)c(CO)c2)c1
InChIInChI=1S/C15H12N2O2/c1-2-11-4-3-5-13(8-11)16-17-14-6-7-15(19)12(9-14)10-18/h1,3-9,18-19H,10H2/b17-16+
InChIKeySLZNWENNMNEAGG-WUKNDPDISA-N
XLogP3.28
TPSA65.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethynylphenyl)diazenyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[(3-ethynylphenyl)diazenyl]-2-(hydroxymethyl)phenol (CID 136791477) is 4-[(3-ethynylphenyl)diazenyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[(3-ethynylphenyl)diazenyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[(3-ethynylphenyl)diazenyl]-2-(hydroxymethyl)phenol is C#Cc1cccc(/N=N/c2ccc(O)c(CO)c2)c1.
What is the InChIKey of 4-[(3-ethynylphenyl)diazenyl]-2-(hydroxymethyl)phenol?
The InChIKey is SLZNWENNMNEAGG-WUKNDPDISA-N. The full InChI is InChI=1S/C15H12N2O2/c1-2-11-4-3-5-13(8-11)16-17-14-6-7-15(19)12(9-14)10-18/h1,3-9,18-19H,10H2/b17-16+.
What are the key properties of 4-[(3-ethynylphenyl)diazenyl]-2-(hydroxymethyl)phenol?
4-[(3-ethynylphenyl)diazenyl]-2-(hydroxymethyl)phenol has a molecular weight of 252.27 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethynylphenyl)diazenyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 136791477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).