(E)-3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)prop-2-enoic acid

C11H10FN3O2 — CID 118170297

IUPAC(E)-3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)c(F)c2nnn(C)c12
InChIInChI=1S/C11H10FN3O2/c1-6-5-7(3-4-8(16)17)9(12)10-11(6)15(2)14-13-10/h3-5H,1-2H3,(H,16,17)/b4-3+
InChIKeyUWFMMDRXWYRPFX-ONEGZZNKSA-N
MW235.22 g/mol
LogP1.51
Rot. Bonds2

About (E)-3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)prop-2-enoic acid

(E)-3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)prop-2-enoic acid (PubChem CID 118170297) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is (E)-3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)prop-2-enoic acid
PubChem CID118170297
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Name(E)-3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)c(F)c2nnn(C)c12
InChIInChI=1S/C11H10FN3O2/c1-6-5-7(3-4-8(16)17)9(12)10-11(6)15(2)14-13-10/h3-5H,1-2H3,(H,16,17)/b4-3+
InChIKeyUWFMMDRXWYRPFX-ONEGZZNKSA-N
XLogP1.51
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)prop-2-enoic acid 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 (E)-3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)prop-2-enoic acid (CID 118170297) is (E)-3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)c(F)c2nnn(C)c12.
What is the InChIKey of (E)-3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)prop-2-enoic acid?
The InChIKey is UWFMMDRXWYRPFX-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H10FN3O2/c1-6-5-7(3-4-8(16)17)9(12)10-11(6)15(2)14-13-10/h3-5H,1-2H3,(H,16,17)/b4-3+.
What are the key properties of (E)-3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)prop-2-enoic acid?
(E)-3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)prop-2-enoic acid has a molecular weight of 235.22 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluoro-1,7-dimethylbenzotriazol-5-yl)prop-2-enoic acid is sourced from PubChem (CID 118170297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).