2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetic acid

C9H6ClNO4 — CID 776366

IUPAC2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetic acid
SMILESO=C(O)Cn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C9H6ClNO4/c10-5-1-2-6-7(3-5)15-9(14)11(6)4-8(12)13/h1-3H,4H2,(H,12,13)
InChIKeyGZVFFZYANBZGHW-UHFFFAOYSA-N
MW227.60 g/mol
LogP1.33
Rot. Bonds2

About 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetic acid

2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetic acid (PubChem CID 776366) has the molecular formula C9H6ClNO4 and a molecular weight of 227.60 g/mol. Its IUPAC name is 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetic acid
PubChem CID776366
Molecular FormulaC9H6ClNO4
Molecular Weight227.60 g/mol
Exact Mass227.00
IUPAC Name2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetic acid
SMILESO=C(O)Cn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C9H6ClNO4/c10-5-1-2-6-7(3-5)15-9(14)11(6)4-8(12)13/h1-3H,4H2,(H,12,13)
InChIKeyGZVFFZYANBZGHW-UHFFFAOYSA-N
XLogP1.33
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.60
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetic acid?
The IUPAC name of 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetic acid (CID 776366) is 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetic acid.
What is the SMILES notation for 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetic acid?
The canonical SMILES for 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetic acid is O=C(O)Cn1c(=O)oc2cc(Cl)ccc21.
What is the InChIKey of 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetic acid?
The InChIKey is GZVFFZYANBZGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClNO4/c10-5-1-2-6-7(3-5)15-9(14)11(6)4-8(12)13/h1-3H,4H2,(H,12,13).
What are the key properties of 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetic acid?
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetic acid has a molecular weight of 227.60 g/mol, XLogP of 1.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)acetic acid is sourced from PubChem (CID 776366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).