2-(4-oxo-1,2,3-benzotriazin-3-yl)acetic acid

C9H7N3O3 — CID 4519512

IUPAC2-(4-oxo-1,2,3-benzotriazin-3-yl)acetic acid
SMILESO=C(O)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C9H7N3O3/c13-8(14)5-12-9(15)6-3-1-2-4-7(6)10-11-12/h1-4H,5H2,(H,13,14)
InChIKeySPFIHLPNCSLCNZ-UHFFFAOYSA-N
MW205.17 g/mol
LogP-0.12
Rot. Bonds2

About 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetic acid

2-(4-oxo-1,2,3-benzotriazin-3-yl)acetic acid (PubChem CID 4519512) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-oxo-1,2,3-benzotriazin-3-yl)acetic acid
PubChem CID4519512
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name2-(4-oxo-1,2,3-benzotriazin-3-yl)acetic acid
SMILESO=C(O)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C9H7N3O3/c13-8(14)5-12-9(15)6-3-1-2-4-7(6)10-11-12/h1-4H,5H2,(H,13,14)
InChIKeySPFIHLPNCSLCNZ-UHFFFAOYSA-N
XLogP-0.12
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetic acid?
The IUPAC name of 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetic acid (CID 4519512) is 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetic acid.
What is the SMILES notation for 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetic acid?
The canonical SMILES for 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetic acid is O=C(O)Cn1nnc2ccccc2c1=O.
What is the InChIKey of 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetic acid?
The InChIKey is SPFIHLPNCSLCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c13-8(14)5-12-9(15)6-3-1-2-4-7(6)10-11-12/h1-4H,5H2,(H,13,14).
What are the key properties of 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetic acid?
2-(4-oxo-1,2,3-benzotriazin-3-yl)acetic acid has a molecular weight of 205.17 g/mol, XLogP of -0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-1,2,3-benzotriazin-3-yl)acetic acid is sourced from PubChem (CID 4519512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).