3-(benzotriazol-1-yl)-2-methylpropanoic acid

C10H11N3O2 — CID 2913712

IUPAC3-(benzotriazol-1-yl)-2-methylpropanoic acid
SMILESCC(Cn1nnc2ccccc21)C(=O)O
InChIInChI=1S/C10H11N3O2/c1-7(10(14)15)6-13-9-5-3-2-4-8(9)11-12-13/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyDQDZZJOQSXHOES-UHFFFAOYSA-N
MW205.22 g/mol
LogP1.15
Rot. Bonds3

About 3-(benzotriazol-1-yl)-2-methylpropanoic acid

3-(benzotriazol-1-yl)-2-methylpropanoic acid (PubChem CID 2913712) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-2-methylpropanoic acid
PubChem CID2913712
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name3-(benzotriazol-1-yl)-2-methylpropanoic acid
SMILESCC(Cn1nnc2ccccc21)C(=O)O
InChIInChI=1S/C10H11N3O2/c1-7(10(14)15)6-13-9-5-3-2-4-8(9)11-12-13/h2-5,7H,6H2,1H3,(H,14,15)
InChIKeyDQDZZJOQSXHOES-UHFFFAOYSA-N
XLogP1.15
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-2-methylpropanoic acid?
The IUPAC name of 3-(benzotriazol-1-yl)-2-methylpropanoic acid (CID 2913712) is 3-(benzotriazol-1-yl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(benzotriazol-1-yl)-2-methylpropanoic acid?
The canonical SMILES for 3-(benzotriazol-1-yl)-2-methylpropanoic acid is CC(Cn1nnc2ccccc21)C(=O)O.
What is the InChIKey of 3-(benzotriazol-1-yl)-2-methylpropanoic acid?
The InChIKey is DQDZZJOQSXHOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-7(10(14)15)6-13-9-5-3-2-4-8(9)11-12-13/h2-5,7H,6H2,1H3,(H,14,15).
What are the key properties of 3-(benzotriazol-1-yl)-2-methylpropanoic acid?
3-(benzotriazol-1-yl)-2-methylpropanoic acid has a molecular weight of 205.22 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-2-methylpropanoic acid is sourced from PubChem (CID 2913712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).