1-(benzotriazol-1-yl)butane-1,3-dione

C10H9N3O2 — CID 3698482

IUPAC1-(benzotriazol-1-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)n1nnc2ccccc21
InChIInChI=1S/C10H9N3O2/c1-7(14)6-10(15)13-9-5-3-2-4-8(9)11-12-13/h2-5H,6H2,1H3
InChIKeyOVCSCTWNUIJLJH-UHFFFAOYSA-N
MW203.20 g/mol
LogP1.05
Rot. Bonds2

About 1-(benzotriazol-1-yl)butane-1,3-dione

1-(benzotriazol-1-yl)butane-1,3-dione (PubChem CID 3698482) has the molecular formula C10H9N3O2 and a molecular weight of 203.20 g/mol. Its IUPAC name is 1-(benzotriazol-1-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(benzotriazol-1-yl)butane-1,3-dione
PubChem CID3698482
Molecular FormulaC10H9N3O2
Molecular Weight203.20 g/mol
Exact Mass203.07
IUPAC Name1-(benzotriazol-1-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)n1nnc2ccccc21
InChIInChI=1S/C10H9N3O2/c1-7(14)6-10(15)13-9-5-3-2-4-8(9)11-12-13/h2-5H,6H2,1H3
InChIKeyOVCSCTWNUIJLJH-UHFFFAOYSA-N
XLogP1.05
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(benzotriazol-1-yl)butane-1,3-dione?
The IUPAC name of 1-(benzotriazol-1-yl)butane-1,3-dione (CID 3698482) is 1-(benzotriazol-1-yl)butane-1,3-dione.
What is the SMILES notation for 1-(benzotriazol-1-yl)butane-1,3-dione?
The canonical SMILES for 1-(benzotriazol-1-yl)butane-1,3-dione is CC(=O)CC(=O)n1nnc2ccccc21.
What is the InChIKey of 1-(benzotriazol-1-yl)butane-1,3-dione?
The InChIKey is OVCSCTWNUIJLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2/c1-7(14)6-10(15)13-9-5-3-2-4-8(9)11-12-13/h2-5H,6H2,1H3.
What are the key properties of 1-(benzotriazol-1-yl)butane-1,3-dione?
1-(benzotriazol-1-yl)butane-1,3-dione has a molecular weight of 203.20 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzotriazol-1-yl)butane-1,3-dione is sourced from PubChem (CID 3698482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).