3-(oxiran-2-yl)benzamide

C9H9NO2 — CID 45084012

IUPAC3-(oxiran-2-yl)benzamide
SMILESNC(=O)c1cccc(C2CO2)c1
InChIInChI=1S/C9H9NO2/c10-9(11)7-3-1-2-6(4-7)8-5-12-8/h1-4,8H,5H2,(H2,10,11)
InChIKeyLTNKXJKTQJSLMT-UHFFFAOYSA-N
MW163.18 g/mol
LogP0.86
Rot. Bonds2

About 3-(oxiran-2-yl)benzamide

3-(oxiran-2-yl)benzamide (PubChem CID 45084012) has the molecular formula C9H9NO2 and a molecular weight of 163.18 g/mol. Its IUPAC name is 3-(oxiran-2-yl)benzamide.

Molecular Properties

Compound Name3-(oxiran-2-yl)benzamide
PubChem CID45084012
Molecular FormulaC9H9NO2
Molecular Weight163.18 g/mol
Exact Mass163.06
IUPAC Name3-(oxiran-2-yl)benzamide
SMILESNC(=O)c1cccc(C2CO2)c1
InChIInChI=1S/C9H9NO2/c10-9(11)7-3-1-2-6(4-7)8-5-12-8/h1-4,8H,5H2,(H2,10,11)
InChIKeyLTNKXJKTQJSLMT-UHFFFAOYSA-N
XLogP0.86
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.18
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-(oxiran-2-yl)benzamide?
The IUPAC name of 3-(oxiran-2-yl)benzamide (CID 45084012) is 3-(oxiran-2-yl)benzamide.
What is the SMILES notation for 3-(oxiran-2-yl)benzamide?
The canonical SMILES for 3-(oxiran-2-yl)benzamide is NC(=O)c1cccc(C2CO2)c1.
What is the InChIKey of 3-(oxiran-2-yl)benzamide?
The InChIKey is LTNKXJKTQJSLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2/c10-9(11)7-3-1-2-6(4-7)8-5-12-8/h1-4,8H,5H2,(H2,10,11).
What are the key properties of 3-(oxiran-2-yl)benzamide?
3-(oxiran-2-yl)benzamide has a molecular weight of 163.18 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxiran-2-yl)benzamide is sourced from PubChem (CID 45084012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).