2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid

C11H9NO5 — CID 82369332

IUPAC2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)C1COC(c2ccc3c(c2)OCO3)=N1
InChIInChI=1S/C11H9NO5/c13-11(14)7-4-15-10(12-7)6-1-2-8-9(3-6)17-5-16-8/h1-3,7H,4-5H2,(H,13,14)
InChIKeyAGKNAAVVNDSYTA-UHFFFAOYSA-N
MW235.19 g/mol
LogP0.65
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid

2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid (PubChem CID 82369332) has the molecular formula C11H9NO5 and a molecular weight of 235.19 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid
PubChem CID82369332
Molecular FormulaC11H9NO5
Molecular Weight235.19 g/mol
Exact Mass235.05
IUPAC Name2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)C1COC(c2ccc3c(c2)OCO3)=N1
InChIInChI=1S/C11H9NO5/c13-11(14)7-4-15-10(12-7)6-1-2-8-9(3-6)17-5-16-8/h1-3,7H,4-5H2,(H,13,14)
InChIKeyAGKNAAVVNDSYTA-UHFFFAOYSA-N
XLogP0.65
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.19
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-yl)pyridine-2-carboxylic acid
CID 53223206
3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806099
2-[4-(1,3-benzodioxol-5-yl)phenyl]sulfonylacetic acid
CID 515141
2-naphthalen-1-yl-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 67144523
3-(1,3-benzodioxol-5-yl)-4-chlorobenzoic acid
CID 39233116
2-(2-methoxyphenyl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 82369319
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
2-(1,3-benzodioxol-5-yl)-1H-imidazole-4,5-dicarboxylic acid
CID 102108395
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
5-amino-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxylic acid
CID 103199844
3-amino-5-(1,3-benzodioxol-5-yl)benzoic acid
CID 53226204
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid (CID 82369332) is 2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid is O=C(O)C1COC(c2ccc3c(c2)OCO3)=N1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
The InChIKey is AGKNAAVVNDSYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5/c13-11(14)7-4-15-10(12-7)6-1-2-8-9(3-6)17-5-16-8/h1-3,7H,4-5H2,(H,13,14).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid?
2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid has a molecular weight of 235.19 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-4,5-dihydro-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 82369332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).