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

C13H11NO4 — CID 131854857

IUPACN-[(1S,2S,6S)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide
SMILESO=C(NC1=CC(=O)[C@H]2O[C@H]2[C@H]1O)c1ccccc1
InChIInChI=1S/C13H11NO4/c15-9-6-8(10(16)12-11(9)18-12)14-13(17)7-4-2-1-3-5-7/h1-6,10-12,16H,(H,14,17)/t10-,11+,12-/m0/s1
InChIKeySZIIKJOQLZTZQN-TUAOUCFPSA-N
MW245.23 g/mol
LogP0.01
Rot. Bonds2

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

N-[(1S,2S,6S)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide (PubChem CID 131854857) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is N-[(1S,2S,6S)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide.

Molecular Properties

Compound NameN-[(1S,2S,6S)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide
PubChem CID131854857
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC NameN-[(1S,2S,6S)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide
SMILESO=C(NC1=CC(=O)[C@H]2O[C@H]2[C@H]1O)c1ccccc1
InChIInChI=1S/C13H11NO4/c15-9-6-8(10(16)12-11(9)18-12)14-13(17)7-4-2-1-3-5-7/h1-6,10-12,16H,(H,14,17)/t10-,11+,12-/m0/s1
InChIKeySZIIKJOQLZTZQN-TUAOUCFPSA-N
XLogP0.01
TPSA78.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[(1S,2S,6S)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The IUPAC name of N-[(1S,2S,6S)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide (CID 131854857) is N-[(1S,2S,6S)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide.
What is the SMILES notation for N-[(1S,2S,6S)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The canonical SMILES for N-[(1S,2S,6S)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide is O=C(NC1=CC(=O)[C@H]2O[C@H]2[C@H]1O)c1ccccc1.
What is the InChIKey of N-[(1S,2S,6S)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
The InChIKey is SZIIKJOQLZTZQN-TUAOUCFPSA-N. The full InChI is InChI=1S/C13H11NO4/c15-9-6-8(10(16)12-11(9)18-12)14-13(17)7-4-2-1-3-5-7/h1-6,10-12,16H,(H,14,17)/t10-,11+,12-/m0/s1.
What are the key properties of N-[(1S,2S,6S)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide?
N-[(1S,2S,6S)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide has a molecular weight of 245.23 g/mol, XLogP of 0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,6S)-2-hydroxy-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]benzamide is sourced from PubChem (CID 131854857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).