3-(2,3-dihydrobenzotriazol-1-yl)propanoic acid

C9H11N3O2 — CID 129115051

IUPAC3-(2,3-dihydrobenzotriazol-1-yl)propanoic acid
SMILESO=C(O)CCN1NNc2ccccc21
InChIInChI=1S/C9H11N3O2/c13-9(14)5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4,10-11H,5-6H2,(H,13,14)
InChIKeyOVZYBFPUCCCNSP-UHFFFAOYSA-N
MW193.21 g/mol
LogP0.81
Rot. Bonds3

About 3-(2,3-dihydrobenzotriazol-1-yl)propanoic acid

3-(2,3-dihydrobenzotriazol-1-yl)propanoic acid (PubChem CID 129115051) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 3-(2,3-dihydrobenzotriazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydrobenzotriazol-1-yl)propanoic acid
PubChem CID129115051
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name3-(2,3-dihydrobenzotriazol-1-yl)propanoic acid
SMILESO=C(O)CCN1NNc2ccccc21
InChIInChI=1S/C9H11N3O2/c13-9(14)5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4,10-11H,5-6H2,(H,13,14)
InChIKeyOVZYBFPUCCCNSP-UHFFFAOYSA-N
XLogP0.81
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydrobenzotriazol-1-yl)propanoic acid?
The IUPAC name of 3-(2,3-dihydrobenzotriazol-1-yl)propanoic acid (CID 129115051) is 3-(2,3-dihydrobenzotriazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(2,3-dihydrobenzotriazol-1-yl)propanoic acid?
The canonical SMILES for 3-(2,3-dihydrobenzotriazol-1-yl)propanoic acid is O=C(O)CCN1NNc2ccccc21.
What is the InChIKey of 3-(2,3-dihydrobenzotriazol-1-yl)propanoic acid?
The InChIKey is OVZYBFPUCCCNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c13-9(14)5-6-12-8-4-2-1-3-7(8)10-11-12/h1-4,10-11H,5-6H2,(H,13,14).
What are the key properties of 3-(2,3-dihydrobenzotriazol-1-yl)propanoic acid?
3-(2,3-dihydrobenzotriazol-1-yl)propanoic acid has a molecular weight of 193.21 g/mol, XLogP of 0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydrobenzotriazol-1-yl)propanoic acid is sourced from PubChem (CID 129115051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).