4-benzo[e]benzotriazol-2-yl-3-hydroxybenzaldehyde

C17H11N3O2 — CID 154136525

IUPAC4-benzo[e]benzotriazol-2-yl-3-hydroxybenzaldehyde
SMILESO=Cc1ccc(-n2nc3ccc4ccccc4c3n2)c(O)c1
InChIInChI=1S/C17H11N3O2/c21-10-11-5-8-15(16(22)9-11)20-18-14-7-6-12-3-1-2-4-13(12)17(14)19-20/h1-10,22H
InChIKeyQXQHEGQNTMJPIK-UHFFFAOYSA-N
MW289.29 g/mol
LogP3.09
Rot. Bonds2

About 4-benzo[e]benzotriazol-2-yl-3-hydroxybenzaldehyde

4-benzo[e]benzotriazol-2-yl-3-hydroxybenzaldehyde (PubChem CID 154136525) has the molecular formula C17H11N3O2 and a molecular weight of 289.29 g/mol. Its IUPAC name is 4-benzo[e]benzotriazol-2-yl-3-hydroxybenzaldehyde.

Molecular Properties

Compound Name4-benzo[e]benzotriazol-2-yl-3-hydroxybenzaldehyde
PubChem CID154136525
Molecular FormulaC17H11N3O2
Molecular Weight289.29 g/mol
Exact Mass289.09
IUPAC Name4-benzo[e]benzotriazol-2-yl-3-hydroxybenzaldehyde
SMILESO=Cc1ccc(-n2nc3ccc4ccccc4c3n2)c(O)c1
InChIInChI=1S/C17H11N3O2/c21-10-11-5-8-15(16(22)9-11)20-18-14-7-6-12-3-1-2-4-13(12)17(14)19-20/h1-10,22H
InChIKeyQXQHEGQNTMJPIK-UHFFFAOYSA-N
XLogP3.09
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(2-benzo[e]benzotriazol-2-ylphenyl)-10-phenylphenazine
CID 118429493
4-benzo[e]benzotriazol-2-yl-2-butoxybenzaldehyde
CID 20820715
2-[(E)-2-(4-benzo[e]benzotriazol-2-ylphenyl)ethenyl]benzenesulfonic acid
CID 102019172
4-hydroxynaphthalene-2-carbaldehyde
CID 22498210
[4-(benzotriazol-2-yl)-3-hydroxyphenyl] formate
CID 163422814
10-(4-benzo[e]benzotriazol-2-ylphenyl)phenoxazine
CID 118429761
5-benzo[e]benzotriazol-2-yl-N-ethyl-2-(2-phenylethenyl)benzenesulfonamide
CID 54424074
benzaldehyde;3,4-dihydroxybenzaldehyde
CID 160880582
CID 18720529
CID 18720529
disodium;2-[2-[(E)-2-phenylethenyl]-5-sulfonatophenyl]benzo[e]benzotriazole-7-sulfonate
CID 6436331
2-(benzotriazol-2-yl)-5-sulfanylphenol
CID 23459194
4-[(4-benzo[e]benzotriazol-2-ylphenyl)diazenyl]aniline
CID 59476147

Frequently Asked Questions

What is the IUPAC name of 4-benzo[e]benzotriazol-2-yl-3-hydroxybenzaldehyde?
The IUPAC name of 4-benzo[e]benzotriazol-2-yl-3-hydroxybenzaldehyde (CID 154136525) is 4-benzo[e]benzotriazol-2-yl-3-hydroxybenzaldehyde.
What is the SMILES notation for 4-benzo[e]benzotriazol-2-yl-3-hydroxybenzaldehyde?
The canonical SMILES for 4-benzo[e]benzotriazol-2-yl-3-hydroxybenzaldehyde is O=Cc1ccc(-n2nc3ccc4ccccc4c3n2)c(O)c1.
What is the InChIKey of 4-benzo[e]benzotriazol-2-yl-3-hydroxybenzaldehyde?
The InChIKey is QXQHEGQNTMJPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O2/c21-10-11-5-8-15(16(22)9-11)20-18-14-7-6-12-3-1-2-4-13(12)17(14)19-20/h1-10,22H.
What are the key properties of 4-benzo[e]benzotriazol-2-yl-3-hydroxybenzaldehyde?
4-benzo[e]benzotriazol-2-yl-3-hydroxybenzaldehyde has a molecular weight of 289.29 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzo[e]benzotriazol-2-yl-3-hydroxybenzaldehyde is sourced from PubChem (CID 154136525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).