2-(6,8-dichloro-4-oxo-1,2,3-benzotriazin-3-yl)acetic acid

C9H5Cl2N3O3 — CID 13442358

IUPAC2-(6,8-dichloro-4-oxo-1,2,3-benzotriazin-3-yl)acetic acid
SMILESO=C(O)Cn1nnc2c(Cl)cc(Cl)cc2c1=O
InChIInChI=1S/C9H5Cl2N3O3/c10-4-1-5-8(6(11)2-4)12-13-14(9(5)17)3-7(15)16/h1-2H,3H2,(H,15,16)
InChIKeyOPSDPXGFQZJYEZ-UHFFFAOYSA-N
MW274.06 g/mol
LogP1.18
Rot. Bonds2

About 2-(6,8-dichloro-4-oxo-1,2,3-benzotriazin-3-yl)acetic acid

2-(6,8-dichloro-4-oxo-1,2,3-benzotriazin-3-yl)acetic acid (PubChem CID 13442358) has the molecular formula C9H5Cl2N3O3 and a molecular weight of 274.06 g/mol. Its IUPAC name is 2-(6,8-dichloro-4-oxo-1,2,3-benzotriazin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(6,8-dichloro-4-oxo-1,2,3-benzotriazin-3-yl)acetic acid
PubChem CID13442358
Molecular FormulaC9H5Cl2N3O3
Molecular Weight274.06 g/mol
Exact Mass272.97
IUPAC Name2-(6,8-dichloro-4-oxo-1,2,3-benzotriazin-3-yl)acetic acid
SMILESO=C(O)Cn1nnc2c(Cl)cc(Cl)cc2c1=O
InChIInChI=1S/C9H5Cl2N3O3/c10-4-1-5-8(6(11)2-4)12-13-14(9(5)17)3-7(15)16/h1-2H,3H2,(H,15,16)
InChIKeyOPSDPXGFQZJYEZ-UHFFFAOYSA-N
XLogP1.18
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.06
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(6,8-dichloro-4-oxo-1,2,3-benzotriazin-3-yl)acetic acid?
The IUPAC name of 2-(6,8-dichloro-4-oxo-1,2,3-benzotriazin-3-yl)acetic acid (CID 13442358) is 2-(6,8-dichloro-4-oxo-1,2,3-benzotriazin-3-yl)acetic acid.
What is the SMILES notation for 2-(6,8-dichloro-4-oxo-1,2,3-benzotriazin-3-yl)acetic acid?
The canonical SMILES for 2-(6,8-dichloro-4-oxo-1,2,3-benzotriazin-3-yl)acetic acid is O=C(O)Cn1nnc2c(Cl)cc(Cl)cc2c1=O.
What is the InChIKey of 2-(6,8-dichloro-4-oxo-1,2,3-benzotriazin-3-yl)acetic acid?
The InChIKey is OPSDPXGFQZJYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2N3O3/c10-4-1-5-8(6(11)2-4)12-13-14(9(5)17)3-7(15)16/h1-2H,3H2,(H,15,16).
What are the key properties of 2-(6,8-dichloro-4-oxo-1,2,3-benzotriazin-3-yl)acetic acid?
2-(6,8-dichloro-4-oxo-1,2,3-benzotriazin-3-yl)acetic acid has a molecular weight of 274.06 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,8-dichloro-4-oxo-1,2,3-benzotriazin-3-yl)acetic acid is sourced from PubChem (CID 13442358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).