2-prop-2-enylbenzotriazole

C9H9N3 — CID 3826278

IUPAC2-prop-2-enylbenzotriazole
SMILESC=CCn1nc2ccccc2n1
InChIInChI=1S/C9H9N3/c1-2-7-12-10-8-5-3-4-6-9(8)11-12/h2-6H,1,7H2
InChIKeyUHFALMMOJCUHQI-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.62
Rot. Bonds2

About 2-prop-2-enylbenzotriazole

2-prop-2-enylbenzotriazole (PubChem CID 3826278) has the molecular formula C9H9N3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 2-prop-2-enylbenzotriazole.

Molecular Properties

Compound Name2-prop-2-enylbenzotriazole
PubChem CID3826278
Molecular FormulaC9H9N3
Molecular Weight159.19 g/mol
Exact Mass159.08
IUPAC Name2-prop-2-enylbenzotriazole
SMILESC=CCn1nc2ccccc2n1
InChIInChI=1S/C9H9N3/c1-2-7-12-10-8-5-3-4-6-9(8)11-12/h2-6H,1,7H2
InChIKeyUHFALMMOJCUHQI-UHFFFAOYSA-N
XLogP1.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylbenzotriazole?
The IUPAC name of 2-prop-2-enylbenzotriazole (CID 3826278) is 2-prop-2-enylbenzotriazole.
What is the SMILES notation for 2-prop-2-enylbenzotriazole?
The canonical SMILES for 2-prop-2-enylbenzotriazole is C=CCn1nc2ccccc2n1.
What is the InChIKey of 2-prop-2-enylbenzotriazole?
The InChIKey is UHFALMMOJCUHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3/c1-2-7-12-10-8-5-3-4-6-9(8)11-12/h2-6H,1,7H2.
What are the key properties of 2-prop-2-enylbenzotriazole?
2-prop-2-enylbenzotriazole has a molecular weight of 159.19 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylbenzotriazole is sourced from PubChem (CID 3826278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).