2-hydroxy-N-[(1S,6R)-6-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide

C14H11NO6 — CID 3075331

IUPAC2-hydroxy-N-[(1S,6R)-6-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide
SMILESO=C(NC1=CC(=O)[C@]2(CO)O[C@@H]2C1=O)c1ccccc1O
InChIInChI=1S/C14H11NO6/c16-6-14-10(18)5-8(11(19)12(14)21-14)15-13(20)7-3-1-2-4-9(7)17/h1-5,12,16-17H,6H2,(H,15,20)/t12-,14+/m1/s1
InChIKeyVIGCRVLJRHAWJR-OCCSQVGLSA-N
MW289.24 g/mol
LogP-0.71
Rot. Bonds3

About 2-hydroxy-N-[(1S,6R)-6-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide

2-hydroxy-N-[(1S,6R)-6-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide (PubChem CID 3075331) has the molecular formula C14H11NO6 and a molecular weight of 289.24 g/mol. Its IUPAC name is 2-hydroxy-N-[(1S,6R)-6-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide.

Molecular Properties

Compound Name2-hydroxy-N-[(1S,6R)-6-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide
PubChem CID3075331
Molecular FormulaC14H11NO6
Molecular Weight289.24 g/mol
Exact Mass289.06
IUPAC Name2-hydroxy-N-[(1S,6R)-6-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide
SMILESO=C(NC1=CC(=O)[C@]2(CO)O[C@@H]2C1=O)c1ccccc1O
InChIInChI=1S/C14H11NO6/c16-6-14-10(18)5-8(11(19)12(14)21-14)15-13(20)7-3-1-2-4-9(7)17/h1-5,12,16-17H,6H2,(H,15,20)/t12-,14+/m1/s1
InChIKeyVIGCRVLJRHAWJR-OCCSQVGLSA-N
XLogP-0.71
TPSA116.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(1S,6R)-6-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The IUPAC name of 2-hydroxy-N-[(1S,6R)-6-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide (CID 3075331) is 2-hydroxy-N-[(1S,6R)-6-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide.
What is the SMILES notation for 2-hydroxy-N-[(1S,6R)-6-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The canonical SMILES for 2-hydroxy-N-[(1S,6R)-6-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide is O=C(NC1=CC(=O)[C@]2(CO)O[C@@H]2C1=O)c1ccccc1O.
What is the InChIKey of 2-hydroxy-N-[(1S,6R)-6-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The InChIKey is VIGCRVLJRHAWJR-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H11NO6/c16-6-14-10(18)5-8(11(19)12(14)21-14)15-13(20)7-3-1-2-4-9(7)17/h1-5,12,16-17H,6H2,(H,15,20)/t12-,14+/m1/s1.
What are the key properties of 2-hydroxy-N-[(1S,6R)-6-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
2-hydroxy-N-[(1S,6R)-6-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide has a molecular weight of 289.24 g/mol, XLogP of -0.71, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(1S,6R)-6-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide is sourced from PubChem (CID 3075331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).