2-(benzotriazol-1-yl)propanoic acid

C9H9N3O2 — CID 2756596

IUPAC2-(benzotriazol-1-yl)propanoic acid
SMILESCC(C(=O)O)n1nnc2ccccc21
InChIInChI=1S/C9H9N3O2/c1-6(9(13)14)12-8-5-3-2-4-7(8)10-11-12/h2-6H,1H3,(H,13,14)
InChIKeyMCHYXZGLOIXABY-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.08
Rot. Bonds2

About 2-(benzotriazol-1-yl)propanoic acid

2-(benzotriazol-1-yl)propanoic acid (PubChem CID 2756596) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)propanoic acid
PubChem CID2756596
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name2-(benzotriazol-1-yl)propanoic acid
SMILESCC(C(=O)O)n1nnc2ccccc21
InChIInChI=1S/C9H9N3O2/c1-6(9(13)14)12-8-5-3-2-4-7(8)10-11-12/h2-6H,1H3,(H,13,14)
InChIKeyMCHYXZGLOIXABY-UHFFFAOYSA-N
XLogP1.08
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)propanoic acid?
The IUPAC name of 2-(benzotriazol-1-yl)propanoic acid (CID 2756596) is 2-(benzotriazol-1-yl)propanoic acid.
What is the SMILES notation for 2-(benzotriazol-1-yl)propanoic acid?
The canonical SMILES for 2-(benzotriazol-1-yl)propanoic acid is CC(C(=O)O)n1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)propanoic acid?
The InChIKey is MCHYXZGLOIXABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-6(9(13)14)12-8-5-3-2-4-7(8)10-11-12/h2-6H,1H3,(H,13,14).
What are the key properties of 2-(benzotriazol-1-yl)propanoic acid?
2-(benzotriazol-1-yl)propanoic acid has a molecular weight of 191.19 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)propanoic acid is sourced from PubChem (CID 2756596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).