3,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide

C13H15NO4 — CID 113358348

IUPAC3,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
SMILESO=C(NC1CC2CCC1O2)c1ccc(O)c(O)c1
InChIInChI=1S/C13H15NO4/c15-10-3-1-7(5-11(10)16)13(17)14-9-6-8-2-4-12(9)18-8/h1,3,5,8-9,12,15-16H,2,4,6H2,(H,14,17)
InChIKeyPTCINQALJTTZDJ-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.15
Rot. Bonds2

About 3,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide

3,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide (PubChem CID 113358348) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
PubChem CID113358348
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
SMILESO=C(NC1CC2CCC1O2)c1ccc(O)c(O)c1
InChIInChI=1S/C13H15NO4/c15-10-3-1-7(5-11(10)16)13(17)14-9-6-8-2-4-12(9)18-8/h1,3,5,8-9,12,15-16H,2,4,6H2,(H,14,17)
InChIKeyPTCINQALJTTZDJ-UHFFFAOYSA-N
XLogP1.15
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The IUPAC name of 3,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide (CID 113358348) is 3,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The canonical SMILES for 3,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide is O=C(NC1CC2CCC1O2)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
The InChIKey is PTCINQALJTTZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-10-3-1-7(5-11(10)16)13(17)14-9-6-8-2-4-12(9)18-8/h1,3,5,8-9,12,15-16H,2,4,6H2,(H,14,17).
What are the key properties of 3,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide?
3,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide has a molecular weight of 249.27 g/mol, XLogP of 1.15, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide is sourced from PubChem (CID 113358348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).