6-(benzotriazol-2-yl)-4-(2-hydroxyethyl)cyclohexa-2,4-diene-1,1-diol

C14H15N3O3 — CID 141285451

IUPAC6-(benzotriazol-2-yl)-4-(2-hydroxyethyl)cyclohexa-2,4-diene-1,1-diol
SMILESOCCC1=CC(n2nc3ccccc3n2)C(O)(O)C=C1
InChIInChI=1S/C14H15N3O3/c18-8-6-10-5-7-14(19,20)13(9-10)17-15-11-3-1-2-4-12(11)16-17/h1-5,7,9,13,18-20H,6,8H2
InChIKeyBUPYGQJXZBIQTE-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.53
Rot. Bonds3

About 6-(benzotriazol-2-yl)-4-(2-hydroxyethyl)cyclohexa-2,4-diene-1,1-diol

6-(benzotriazol-2-yl)-4-(2-hydroxyethyl)cyclohexa-2,4-diene-1,1-diol (PubChem CID 141285451) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 6-(benzotriazol-2-yl)-4-(2-hydroxyethyl)cyclohexa-2,4-diene-1,1-diol.

Molecular Properties

Compound Name6-(benzotriazol-2-yl)-4-(2-hydroxyethyl)cyclohexa-2,4-diene-1,1-diol
PubChem CID141285451
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name6-(benzotriazol-2-yl)-4-(2-hydroxyethyl)cyclohexa-2,4-diene-1,1-diol
SMILESOCCC1=CC(n2nc3ccccc3n2)C(O)(O)C=C1
InChIInChI=1S/C14H15N3O3/c18-8-6-10-5-7-14(19,20)13(9-10)17-15-11-3-1-2-4-12(11)16-17/h1-5,7,9,13,18-20H,6,8H2
InChIKeyBUPYGQJXZBIQTE-UHFFFAOYSA-N
XLogP0.53
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(benzotriazol-2-yl)-4-(2-hydroxyethyl)cyclohexa-2,4-diene-1,1-diol?
The IUPAC name of 6-(benzotriazol-2-yl)-4-(2-hydroxyethyl)cyclohexa-2,4-diene-1,1-diol (CID 141285451) is 6-(benzotriazol-2-yl)-4-(2-hydroxyethyl)cyclohexa-2,4-diene-1,1-diol.
What is the SMILES notation for 6-(benzotriazol-2-yl)-4-(2-hydroxyethyl)cyclohexa-2,4-diene-1,1-diol?
The canonical SMILES for 6-(benzotriazol-2-yl)-4-(2-hydroxyethyl)cyclohexa-2,4-diene-1,1-diol is OCCC1=CC(n2nc3ccccc3n2)C(O)(O)C=C1.
What is the InChIKey of 6-(benzotriazol-2-yl)-4-(2-hydroxyethyl)cyclohexa-2,4-diene-1,1-diol?
The InChIKey is BUPYGQJXZBIQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-8-6-10-5-7-14(19,20)13(9-10)17-15-11-3-1-2-4-12(11)16-17/h1-5,7,9,13,18-20H,6,8H2.
What are the key properties of 6-(benzotriazol-2-yl)-4-(2-hydroxyethyl)cyclohexa-2,4-diene-1,1-diol?
6-(benzotriazol-2-yl)-4-(2-hydroxyethyl)cyclohexa-2,4-diene-1,1-diol has a molecular weight of 273.29 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzotriazol-2-yl)-4-(2-hydroxyethyl)cyclohexa-2,4-diene-1,1-diol is sourced from PubChem (CID 141285451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).