3-[3-(benzotriazol-1-yl)phenyl]prop-2-enoic acid

C15H11N3O2 — CID 77013865

IUPAC3-[3-(benzotriazol-1-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(-n2nnc3ccccc32)c1
InChIInChI=1S/C15H11N3O2/c19-15(20)9-8-11-4-3-5-12(10-11)18-14-7-2-1-6-13(14)16-17-18/h1-10H,(H,19,20)
InChIKeyZDEWKDLDJMOBDO-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.52
Rot. Bonds3

About 3-[3-(benzotriazol-1-yl)phenyl]prop-2-enoic acid

3-[3-(benzotriazol-1-yl)phenyl]prop-2-enoic acid (PubChem CID 77013865) has the molecular formula C15H11N3O2 and a molecular weight of 265.27 g/mol. Its IUPAC name is 3-[3-(benzotriazol-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-(benzotriazol-1-yl)phenyl]prop-2-enoic acid
PubChem CID77013865
Molecular FormulaC15H11N3O2
Molecular Weight265.27 g/mol
Exact Mass265.09
IUPAC Name3-[3-(benzotriazol-1-yl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(-n2nnc3ccccc32)c1
InChIInChI=1S/C15H11N3O2/c19-15(20)9-8-11-4-3-5-12(10-11)18-14-7-2-1-6-13(14)16-17-18/h1-10H,(H,19,20)
InChIKeyZDEWKDLDJMOBDO-UHFFFAOYSA-N
XLogP2.52
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(benzotriazol-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-(benzotriazol-1-yl)phenyl]prop-2-enoic acid (CID 77013865) is 3-[3-(benzotriazol-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-(benzotriazol-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-(benzotriazol-1-yl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1cccc(-n2nnc3ccccc32)c1.
What is the InChIKey of 3-[3-(benzotriazol-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is ZDEWKDLDJMOBDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2/c19-15(20)9-8-11-4-3-5-12(10-11)18-14-7-2-1-6-13(14)16-17-18/h1-10H,(H,19,20).
What are the key properties of 3-[3-(benzotriazol-1-yl)phenyl]prop-2-enoic acid?
3-[3-(benzotriazol-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 265.27 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(benzotriazol-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 77013865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).