4-[(E)-2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethenyl]phenol

C14H10N2O3 — CID 135993368

IUPAC4-[(E)-2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethenyl]phenol
SMILES[O-][n+]1onc2cc(/C=C/c3ccc(O)cc3)ccc21
InChIInChI=1S/C14H10N2O3/c17-12-6-3-10(4-7-12)1-2-11-5-8-14-13(9-11)15-19-16(14)18/h1-9,17H/b2-1+
InChIKeyGQTXZNBJAVOWHY-OWOJBTEDSA-N
MW254.25 g/mol
LogP2.34
Rot. Bonds2

About 4-[(E)-2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethenyl]phenol

4-[(E)-2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethenyl]phenol (PubChem CID 135993368) has the molecular formula C14H10N2O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 4-[(E)-2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethenyl]phenol.

Molecular Properties

Compound Name4-[(E)-2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethenyl]phenol
PubChem CID135993368
Molecular FormulaC14H10N2O3
Molecular Weight254.25 g/mol
Exact Mass254.07
IUPAC Name4-[(E)-2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethenyl]phenol
SMILES[O-][n+]1onc2cc(/C=C/c3ccc(O)cc3)ccc21
InChIInChI=1S/C14H10N2O3/c17-12-6-3-10(4-7-12)1-2-11-5-8-14-13(9-11)15-19-16(14)18/h1-9,17H/b2-1+
InChIKeyGQTXZNBJAVOWHY-OWOJBTEDSA-N
XLogP2.34
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 4-[(E)-2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethenyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2H-1,2,3-benzotriazol-2-yl)-4-methyl-6-nitrophenol
CID 805146
5-[(E)-2-(4-methoxyphenyl)ethenyl]-1-oxido-2,1,3-benzoxadiazol-1-ium
CID 44423912
(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methyl N'-[(E)-(4-hydroxyphenyl)methylideneamino]carbamimidothioate
CID 136099761
2-[(E)-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylidenehydrazinylidene]methyl]phenol
CID 136099763
4-bromo-2-[(E)-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylidenehydrazinylidene]methyl]phenol
CID 136141528
(E)-1-(2-hydroxyphenyl)-3-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)prop-2-en-1-one
CID 127029854
4-[1-Oxido-6-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol
CID 127035089
4-[(E)-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylidenehydrazinylidene]methyl]phenol
CID 136099764
2-bromo-4-[(E)-[(E)-(3-oxido-2,1,3-benzoxadiazol-3-ium-5-yl)methylidenehydrazinylidene]methyl]phenol
CID 136099765
4-(5-Methylbenzotriazol-2-yl)phenol
CID 267170
2-(2-hydroxy-5-methylphenyl)benztriazole N-oxide
CID 13214646
4-Methyl-2-[1-oxido-5-(trifluoromethyl)benzotriazol-1-ium-2-yl]phenol
CID 22644029

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethenyl]phenol?
The IUPAC name of 4-[(E)-2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethenyl]phenol (CID 135993368) is 4-[(E)-2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethenyl]phenol.
What is the SMILES notation for 4-[(E)-2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethenyl]phenol?
The canonical SMILES for 4-[(E)-2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethenyl]phenol is [O-][n+]1onc2cc(/C=C/c3ccc(O)cc3)ccc21.
What is the InChIKey of 4-[(E)-2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethenyl]phenol?
The InChIKey is GQTXZNBJAVOWHY-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H10N2O3/c17-12-6-3-10(4-7-12)1-2-11-5-8-14-13(9-11)15-19-16(14)18/h1-9,17H/b2-1+.
What are the key properties of 4-[(E)-2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethenyl]phenol?
4-[(E)-2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethenyl]phenol has a molecular weight of 254.25 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)ethenyl]phenol is sourced from PubChem (CID 135993368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).