3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid

C13H11NO6 — CID 136931972

IUPAC3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3c(cc2O)OCCCO3)no1
InChIInChI=1S/C13H11NO6/c15-9-6-11-10(18-2-1-3-19-11)4-7(9)8-5-12(13(16)17)20-14-8/h4-6,15H,1-3H2,(H,16,17)
InChIKeyYXLVPIXQKHBFFD-UHFFFAOYSA-N
MW277.23 g/mol
LogP1.91
Rot. Bonds2

About 3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid

3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid (PubChem CID 136931972) has the molecular formula C13H11NO6 and a molecular weight of 277.23 g/mol. Its IUPAC name is 3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid
PubChem CID136931972
Molecular FormulaC13H11NO6
Molecular Weight277.23 g/mol
Exact Mass277.06
IUPAC Name3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2cc3c(cc2O)OCCCO3)no1
InChIInChI=1S/C13H11NO6/c15-9-6-11-10(18-2-1-3-19-11)4-7(9)8-5-12(13(16)17)20-14-8/h4-6,15H,1-3H2,(H,16,17)
InChIKeyYXLVPIXQKHBFFD-UHFFFAOYSA-N
XLogP1.91
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(2-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136998648
3-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117476315
3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)-1,2-oxazole-5-carboxylic acid
CID 117406657
3-(4-chloro-2,3-dihydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136991054
3-(3-chloro-2-fluoro-4-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136991111
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-5-carboxylic acid
CID 117416557
3-(5-chloro-2-fluoro-4-hydroxyphenyl)-1,2-oxazole-5-carboxylic acid
CID 136991106
5-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-3-carboxylic acid
CID 18802122
3-(3-oxo-4H-1,4-benzoxazin-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117404208
3-(1,4-dimethyl-2,3-dihydroquinoxalin-5-yl)-1,2-oxazole-5-carboxylic acid
CID 117435506
3-pyridazin-4-yl-1,2-oxazole-5-carboxylic acid
CID 59438307

Frequently Asked Questions

What is the IUPAC name of 3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid (CID 136931972) is 3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2cc3c(cc2O)OCCCO3)no1.
What is the InChIKey of 3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is YXLVPIXQKHBFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO6/c15-9-6-11-10(18-2-1-3-19-11)4-7(9)8-5-12(13(16)17)20-14-8/h4-6,15H,1-3H2,(H,16,17).
What are the key properties of 3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid?
3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 277.23 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 136931972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).