ethyl (Z)-3-(benzotriazol-1-yl)prop-2-enoate

C11H11N3O2 — CID 10584865

IUPACethyl (Z)-3-(benzotriazol-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C\n1nnc2ccccc21
InChIInChI=1S/C11H11N3O2/c1-2-16-11(15)7-8-14-10-6-4-3-5-9(10)12-13-14/h3-8H,2H2,1H3/b8-7-
InChIKeyHDHFCJHRFWKAFP-FPLPWBNLSA-N
MW217.23 g/mol
LogP1.47
Rot. Bonds3

About ethyl (Z)-3-(benzotriazol-1-yl)prop-2-enoate

ethyl (Z)-3-(benzotriazol-1-yl)prop-2-enoate (PubChem CID 10584865) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is ethyl (Z)-3-(benzotriazol-1-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(benzotriazol-1-yl)prop-2-enoate
PubChem CID10584865
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Nameethyl (Z)-3-(benzotriazol-1-yl)prop-2-enoate
SMILESCCOC(=O)/C=C\n1nnc2ccccc21
InChIInChI=1S/C11H11N3O2/c1-2-16-11(15)7-8-14-10-6-4-3-5-9(10)12-13-14/h3-8H,2H2,1H3/b8-7-
InChIKeyHDHFCJHRFWKAFP-FPLPWBNLSA-N
XLogP1.47
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (Z)-3-(benzotriazol-1-yl)prop-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

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(benzotriazol-1-yl)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(benzotriazol-1-yl)prop-2-enoate (CID 10584865) is ethyl (Z)-3-(benzotriazol-1-yl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(benzotriazol-1-yl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(benzotriazol-1-yl)prop-2-enoate is CCOC(=O)/C=C\n1nnc2ccccc21.
What is the InChIKey of ethyl (Z)-3-(benzotriazol-1-yl)prop-2-enoate?
The InChIKey is HDHFCJHRFWKAFP-FPLPWBNLSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-2-16-11(15)7-8-14-10-6-4-3-5-9(10)12-13-14/h3-8H,2H2,1H3/b8-7-.
What are the key properties of ethyl (Z)-3-(benzotriazol-1-yl)prop-2-enoate?
ethyl (Z)-3-(benzotriazol-1-yl)prop-2-enoate has a molecular weight of 217.23 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(benzotriazol-1-yl)prop-2-enoate is sourced from PubChem (CID 10584865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).