5,7-dihydro-4H-pyrano[4,3-d][1,2]oxazole-3-carboxylic acid

C7H7NO4 — CID 82412985

IUPAC5,7-dihydro-4H-pyrano[4,3-d][1,2]oxazole-3-carboxylic acid
SMILESO=C(O)c1noc2c1CCOC2
InChIInChI=1S/C7H7NO4/c9-7(10)6-4-1-2-11-3-5(4)12-8-6/h1-3H2,(H,9,10)
InChIKeyVETPTNLPIYJFGS-UHFFFAOYSA-N
MW169.14 g/mol
LogP0.45
Rot. Bonds1

About 5,7-dihydro-4H-pyrano[4,3-d][1,2]oxazole-3-carboxylic acid

5,7-dihydro-4H-pyrano[4,3-d][1,2]oxazole-3-carboxylic acid (PubChem CID 82412985) has the molecular formula C7H7NO4 and a molecular weight of 169.14 g/mol. Its IUPAC name is 5,7-dihydro-4H-pyrano[4,3-d][1,2]oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5,7-dihydro-4H-pyrano[4,3-d][1,2]oxazole-3-carboxylic acid
PubChem CID82412985
Molecular FormulaC7H7NO4
Molecular Weight169.14 g/mol
Exact Mass169.04
IUPAC Name5,7-dihydro-4H-pyrano[4,3-d][1,2]oxazole-3-carboxylic acid
SMILESO=C(O)c1noc2c1CCOC2
InChIInChI=1S/C7H7NO4/c9-7(10)6-4-1-2-11-3-5(4)12-8-6/h1-3H2,(H,9,10)
InChIKeyVETPTNLPIYJFGS-UHFFFAOYSA-N
XLogP0.45
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.14
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydro-4H-pyrano[4,3-d][1,2]oxazole-3-carboxylic acid?
The IUPAC name of 5,7-dihydro-4H-pyrano[4,3-d][1,2]oxazole-3-carboxylic acid (CID 82412985) is 5,7-dihydro-4H-pyrano[4,3-d][1,2]oxazole-3-carboxylic acid.
What is the SMILES notation for 5,7-dihydro-4H-pyrano[4,3-d][1,2]oxazole-3-carboxylic acid?
The canonical SMILES for 5,7-dihydro-4H-pyrano[4,3-d][1,2]oxazole-3-carboxylic acid is O=C(O)c1noc2c1CCOC2.
What is the InChIKey of 5,7-dihydro-4H-pyrano[4,3-d][1,2]oxazole-3-carboxylic acid?
The InChIKey is VETPTNLPIYJFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4/c9-7(10)6-4-1-2-11-3-5(4)12-8-6/h1-3H2,(H,9,10).
What are the key properties of 5,7-dihydro-4H-pyrano[4,3-d][1,2]oxazole-3-carboxylic acid?
5,7-dihydro-4H-pyrano[4,3-d][1,2]oxazole-3-carboxylic acid has a molecular weight of 169.14 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydro-4H-pyrano[4,3-d][1,2]oxazole-3-carboxylic acid is sourced from PubChem (CID 82412985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).