2-(benzotriazol-2-yl)acetic acid

C8H7N3O2 — CID 645549

IUPAC2-(benzotriazol-2-yl)acetic acid
SMILESO=C(O)Cn1nc2ccccc2n1
InChIInChI=1S/C8H7N3O2/c12-8(13)5-11-9-6-3-1-2-4-7(6)10-11/h1-4H,5H2,(H,12,13)
InChIKeyDQVKBZMURLITOU-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.52
Rot. Bonds2

About 2-(benzotriazol-2-yl)acetic acid

2-(benzotriazol-2-yl)acetic acid (PubChem CID 645549) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is 2-(benzotriazol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(benzotriazol-2-yl)acetic acid
PubChem CID645549
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Name2-(benzotriazol-2-yl)acetic acid
SMILESO=C(O)Cn1nc2ccccc2n1
InChIInChI=1S/C8H7N3O2/c12-8(13)5-11-9-6-3-1-2-4-7(6)10-11/h1-4H,5H2,(H,12,13)
InChIKeyDQVKBZMURLITOU-UHFFFAOYSA-N
XLogP0.52
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-2-yl)acetic acid?
The IUPAC name of 2-(benzotriazol-2-yl)acetic acid (CID 645549) is 2-(benzotriazol-2-yl)acetic acid.
What is the SMILES notation for 2-(benzotriazol-2-yl)acetic acid?
The canonical SMILES for 2-(benzotriazol-2-yl)acetic acid is O=C(O)Cn1nc2ccccc2n1.
What is the InChIKey of 2-(benzotriazol-2-yl)acetic acid?
The InChIKey is DQVKBZMURLITOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c12-8(13)5-11-9-6-3-1-2-4-7(6)10-11/h1-4H,5H2,(H,12,13).
What are the key properties of 2-(benzotriazol-2-yl)acetic acid?
2-(benzotriazol-2-yl)acetic acid has a molecular weight of 177.16 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-2-yl)acetic acid is sourced from PubChem (CID 645549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).