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

C12H8ClNO5 — CID 117452053

IUPAC5-(6-chloro-4H-1,3-benzodioxin-5-yl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2c(Cl)ccc3c2COCO3)on1
InChIInChI=1S/C12H8ClNO5/c13-7-1-2-9-6(4-17-5-18-9)11(7)10-3-8(12(15)16)14-19-10/h1-3H,4-5H2,(H,15,16)
InChIKeyDPOPOLHVFMADLJ-UHFFFAOYSA-N
MW281.65 g/mol
LogP2.56
Rot. Bonds2

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

5-(6-chloro-4H-1,3-benzodioxin-5-yl)-1,2-oxazole-3-carboxylic acid (PubChem CID 117452053) has the molecular formula C12H8ClNO5 and a molecular weight of 281.65 g/mol. Its IUPAC name is 5-(6-chloro-4H-1,3-benzodioxin-5-yl)-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(6-chloro-4H-1,3-benzodioxin-5-yl)-1,2-oxazole-3-carboxylic acid
PubChem CID117452053
Molecular FormulaC12H8ClNO5
Molecular Weight281.65 g/mol
Exact Mass281.01
IUPAC Name5-(6-chloro-4H-1,3-benzodioxin-5-yl)-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(-c2c(Cl)ccc3c2COCO3)on1
InChIInChI=1S/C12H8ClNO5/c13-7-1-2-9-6(4-17-5-18-9)11(7)10-3-8(12(15)16)14-19-10/h1-3H,4-5H2,(H,15,16)
InChIKeyDPOPOLHVFMADLJ-UHFFFAOYSA-N
XLogP2.56
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.65
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(5-chloro-2,3-dihydro-1-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid
CID 117418286
5-(4-chloro-1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117422475
2-(6-chloro-4H-1,3-benzodioxin-5-yl)-2-oxoacetic acid
CID 117358409
5-(3-chloro-2-fluoro-6-hydroxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 136991116
5-(6-chloro-2,3-dimethoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117455882
5-(5-methoxy-1,3-benzodioxol-4-yl)-1,2-oxazole-3-carboxylic acid
CID 117411816
5-(5-methoxy-1,3-dihydro-2-benzofuran-4-yl)-1,2-oxazole-3-carboxylic acid
CID 117406628
1-(6-chloro-4H-1,3-benzodioxin-5-yl)cyclopropane-1-carboxylic acid
CID 117389752
4-(6-chloro-4H-1,3-benzodioxin-5-yl)butanoic acid
CID 117394971
3-(6-fluoro-4H-1,3-benzodioxin-5-yl)-1,2-oxazol-5-amine
CID 117344219
5-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazole-3-carboxylic acid
CID 117494311
5-(5-bromo-2-chlorophenyl)-1,2-oxazole-3-carboxylic acid
CID 117487455

Frequently Asked Questions

What is the IUPAC name of 5-(6-chloro-4H-1,3-benzodioxin-5-yl)-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-(6-chloro-4H-1,3-benzodioxin-5-yl)-1,2-oxazole-3-carboxylic acid (CID 117452053) is 5-(6-chloro-4H-1,3-benzodioxin-5-yl)-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-(6-chloro-4H-1,3-benzodioxin-5-yl)-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-(6-chloro-4H-1,3-benzodioxin-5-yl)-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(-c2c(Cl)ccc3c2COCO3)on1.
What is the InChIKey of 5-(6-chloro-4H-1,3-benzodioxin-5-yl)-1,2-oxazole-3-carboxylic acid?
The InChIKey is DPOPOLHVFMADLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO5/c13-7-1-2-9-6(4-17-5-18-9)11(7)10-3-8(12(15)16)14-19-10/h1-3H,4-5H2,(H,15,16).
What are the key properties of 5-(6-chloro-4H-1,3-benzodioxin-5-yl)-1,2-oxazole-3-carboxylic acid?
5-(6-chloro-4H-1,3-benzodioxin-5-yl)-1,2-oxazole-3-carboxylic acid has a molecular weight of 281.65 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-chloro-4H-1,3-benzodioxin-5-yl)-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 117452053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).