3-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid

C13H10ClNO5 — CID 117476315

IUPAC3-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)on2)cc2c(c1Cl)OCCO2
InChIInChI=1S/C13H10ClNO5/c1-6-7(8-5-10(13(16)17)20-15-8)4-9-12(11(6)14)19-3-2-18-9/h4-5H,2-3H2,1H3,(H,16,17)
InChIKeyIZFGMJWGOCODRZ-UHFFFAOYSA-N
MW295.68 g/mol
LogP2.77
Rot. Bonds2

About 3-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid

3-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 117476315) has the molecular formula C13H10ClNO5 and a molecular weight of 295.68 g/mol. Its IUPAC name is 3-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID117476315
Molecular FormulaC13H10ClNO5
Molecular Weight295.68 g/mol
Exact Mass295.02
IUPAC Name3-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid
SMILESCc1c(-c2cc(C(=O)O)on2)cc2c(c1Cl)OCCO2
InChIInChI=1S/C13H10ClNO5/c1-6-7(8-5-10(13(16)17)20-15-8)4-9-12(11(6)14)19-3-2-18-9/h4-5H,2-3H2,1H3,(H,16,17)
InChIKeyIZFGMJWGOCODRZ-UHFFFAOYSA-N
XLogP2.77
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid with MolForge

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Related Compounds

3-(6-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid
CID 117498874
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117416557
3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid
CID 136931972
3-(2-chloro-3-fluoro-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117391975
3-(4-chloro-2-methoxy-3,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452106
3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazole-5-carboxylic acid
CID 117406657
3-(3,5-difluoro-2-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117349988
3-(3-bromo-2,5-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117476927
3-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117479241
3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-5-carboxylic acid
CID 117475203
3-(6-chloro-2,3-dimethylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117382472
3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136991054

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid (CID 117476315) is 3-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid is Cc1c(-c2cc(C(=O)O)on2)cc2c(c1Cl)OCCO2.
What is the InChIKey of 3-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is IZFGMJWGOCODRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO5/c1-6-7(8-5-10(13(16)17)20-15-8)4-9-12(11(6)14)19-3-2-18-9/h4-5H,2-3H2,1H3,(H,16,17).
What are the key properties of 3-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid?
3-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 295.68 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117476315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).