2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate

C12H13N3O3 — CID 139707339

IUPAC2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1ccc2nn(O)nc2c1
InChIInChI=1S/C12H13N3O3/c1-8(2)12(16)18-6-5-9-3-4-10-11(7-9)14-15(17)13-10/h3-4,7,17H,1,5-6H2,2H3
InChIKeyYFTUYZVCNYZOHO-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.33
Rot. Bonds4

About 2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate

2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate (PubChem CID 139707339) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate
PubChem CID139707339
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1ccc2nn(O)nc2c1
InChIInChI=1S/C12H13N3O3/c1-8(2)12(16)18-6-5-9-3-4-10-11(7-9)14-15(17)13-10/h3-4,7,17H,1,5-6H2,2H3
InChIKeyYFTUYZVCNYZOHO-UHFFFAOYSA-N
XLogP1.33
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze 2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-hydroxybenzotriazol-5-yl)ethyl prop-2-enoate
CID 19078866
2-[4-(benzotriazol-2-yl)-3-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 22723737
2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 160643986
2-[3,4-bis(sulfanyl)phenyl]ethyl 2-methylprop-2-enoate
CID 129175213
4-[2-(6-hydroxy-1,3-benzodioxol-5-yl)benzotriazol-5-yl]butyl 2-methylprop-2-enoate
CID 137375984
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-methylphenyl]ethyl 2-methylprop-2-enoate
CID 22723757
2-(4-formylphenyl)ethyl 2-methylprop-2-enoate
CID 132521284
2-[3-(benzotriazol-2-yl)-5-[[3-(benzotriazol-2-yl)-2-hydroxy-5-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]methyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 18474465
2-[2-(5-chlorobenzotriazol-2-yl)phenyl]ethyl 2-methylprop-2-enoate
CID 174466915
2-[4-(diethylamino)phenyl]ethyl 2-methylprop-2-enoate
CID 150471657
2-(1,3-dioxo-2-benzofuran-5-yl)ethyl 2-methylprop-2-enoate
CID 170165738
2-[3-(benzotriazol-2-yl)-2-[2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl]-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 175051896

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate (CID 139707339) is 2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1ccc2nn(O)nc2c1.
What is the InChIKey of 2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate?
The InChIKey is YFTUYZVCNYZOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-8(2)12(16)18-6-5-9-3-4-10-11(7-9)14-15(17)13-10/h3-4,7,17H,1,5-6H2,2H3.
What are the key properties of 2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate?
2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate has a molecular weight of 247.25 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxybenzotriazol-5-yl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 139707339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).