3-hydroxy-5,6-dihydro-1,2,3-benzotriazin-4-one

C7H7N3O2 — CID 154554959

IUPAC3-hydroxy-5,6-dihydro-1,2,3-benzotriazin-4-one
SMILESO=c1c2c(nnn1O)C=CCC2
InChIInChI=1S/C7H7N3O2/c11-7-5-3-1-2-4-6(5)8-9-10(7)12/h2,4,12H,1,3H2
InChIKeyMHIOXFFNYKCPJY-UHFFFAOYSA-N
MW165.15 g/mol
LogP-0.17
Rot. Bonds

About 3-hydroxy-5,6-dihydro-1,2,3-benzotriazin-4-one

3-hydroxy-5,6-dihydro-1,2,3-benzotriazin-4-one (PubChem CID 154554959) has the molecular formula C7H7N3O2 and a molecular weight of 165.15 g/mol. Its IUPAC name is 3-hydroxy-5,6-dihydro-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-hydroxy-5,6-dihydro-1,2,3-benzotriazin-4-one
PubChem CID154554959
Molecular FormulaC7H7N3O2
Molecular Weight165.15 g/mol
Exact Mass165.05
IUPAC Name3-hydroxy-5,6-dihydro-1,2,3-benzotriazin-4-one
SMILESO=c1c2c(nnn1O)C=CCC2
InChIInChI=1S/C7H7N3O2/c11-7-5-3-1-2-4-6(5)8-9-10(7)12/h2,4,12H,1,3H2
InChIKeyMHIOXFFNYKCPJY-UHFFFAOYSA-N
XLogP-0.17
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5,6-dihydro-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-hydroxy-5,6-dihydro-1,2,3-benzotriazin-4-one (CID 154554959) is 3-hydroxy-5,6-dihydro-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-hydroxy-5,6-dihydro-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-hydroxy-5,6-dihydro-1,2,3-benzotriazin-4-one is O=c1c2c(nnn1O)C=CCC2.
What is the InChIKey of 3-hydroxy-5,6-dihydro-1,2,3-benzotriazin-4-one?
The InChIKey is MHIOXFFNYKCPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O2/c11-7-5-3-1-2-4-6(5)8-9-10(7)12/h2,4,12H,1,3H2.
What are the key properties of 3-hydroxy-5,6-dihydro-1,2,3-benzotriazin-4-one?
3-hydroxy-5,6-dihydro-1,2,3-benzotriazin-4-one has a molecular weight of 165.15 g/mol, XLogP of -0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5,6-dihydro-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 154554959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).