2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid

C10H7ClO5 — CID 117358409

IUPAC2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1c(Cl)ccc2c1COCO2
InChIInChI=1S/C10H7ClO5/c11-6-1-2-7-5(3-15-4-16-7)8(6)9(12)10(13)14/h1-2H,3-4H2,(H,13,14)
InChIKeyNKBGYBGQUWUKHX-UHFFFAOYSA-N
MW242.61 g/mol
LogP1.47
Rot. Bonds2

About 2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid

2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid (PubChem CID 117358409) has the molecular formula C10H7ClO5 and a molecular weight of 242.61 g/mol. Its IUPAC name is 2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid
PubChem CID117358409
Molecular FormulaC10H7ClO5
Molecular Weight242.61 g/mol
Exact Mass242.00
IUPAC Name2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1c(Cl)ccc2c1COCO2
InChIInChI=1S/C10H7ClO5/c11-6-1-2-7-5(3-15-4-16-7)8(6)9(12)10(13)14/h1-2H,3-4H2,(H,13,14)
InChIKeyNKBGYBGQUWUKHX-UHFFFAOYSA-N
XLogP1.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.61
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-one
CID 117356145
1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117389752
3-(6-chloro-4H-1,3-benzodioxin-5-yl)-2,2-dimethylpropanoic acid
CID 117429769
4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid
CID 117394971
3-amino-2-(6-chloro-4H-1,3-benzodioxin-5-yl)propanoic acid
CID 117397484
5-(6-chloro-4H-1,3-benzodioxin-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117452053
1-(6-bromo-4H-1,3-benzodioxin-5-yl)ethanone
CID 84708951
2-(6-chloro-4H-1,3-benzodioxin-5-yl)propan-1-ol
CID 117329564
2-(6-chloro-4H-1,3-benzodioxin-5-yl)morpholine
CID 117392146
2-(6-bromo-4H-1,3-benzodioxin-5-yl)-2-hydroxyacetic acid
CID 117466612
2-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117358406
2-(6-chloro-4H-1,3-benzodioxin-5-yl)pyrrolidine
CID 84701571

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid?
The IUPAC name of 2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid (CID 117358409) is 2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid is O=C(O)C(=O)c1c(Cl)ccc2c1COCO2.
What is the InChIKey of 2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid?
The InChIKey is NKBGYBGQUWUKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO5/c11-6-1-2-7-5(3-15-4-16-7)8(6)9(12)10(13)14/h1-2H,3-4H2,(H,13,14).
What are the key properties of 2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid?
2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid has a molecular weight of 242.61 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid is sourced from PubChem (CID 117358409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).