1-prop-2-enoxybenzotriazole

C9H9N3O — CID 12702946

IUPAC1-prop-2-enoxybenzotriazole
SMILESC=CCOn1nnc2ccccc21
InChIInChI=1S/C9H9N3O/c1-2-7-13-12-9-6-4-3-5-8(9)10-11-12/h2-6H,1,7H2
InChIKeyCTCQRPOUNIBBFG-UHFFFAOYSA-N
MW175.19 g/mol
LogP1.05
Rot. Bonds3

About 1-prop-2-enoxybenzotriazole

1-prop-2-enoxybenzotriazole (PubChem CID 12702946) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 1-prop-2-enoxybenzotriazole.

Molecular Properties

Compound Name1-prop-2-enoxybenzotriazole
PubChem CID12702946
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name1-prop-2-enoxybenzotriazole
SMILESC=CCOn1nnc2ccccc21
InChIInChI=1S/C9H9N3O/c1-2-7-13-12-9-6-4-3-5-8(9)10-11-12/h2-6H,1,7H2
InChIKeyCTCQRPOUNIBBFG-UHFFFAOYSA-N
XLogP1.05
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-prop-2-enoxybenzotriazole?
The IUPAC name of 1-prop-2-enoxybenzotriazole (CID 12702946) is 1-prop-2-enoxybenzotriazole.
What is the SMILES notation for 1-prop-2-enoxybenzotriazole?
The canonical SMILES for 1-prop-2-enoxybenzotriazole is C=CCOn1nnc2ccccc21.
What is the InChIKey of 1-prop-2-enoxybenzotriazole?
The InChIKey is CTCQRPOUNIBBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O/c1-2-7-13-12-9-6-4-3-5-8(9)10-11-12/h2-6H,1,7H2.
What are the key properties of 1-prop-2-enoxybenzotriazole?
1-prop-2-enoxybenzotriazole has a molecular weight of 175.19 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoxybenzotriazole is sourced from PubChem (CID 12702946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).