2-(oxiran-2-ylmethyl)benzene-1,4-dicarboxamide

C11H12N2O3 — CID 88736329

IUPAC2-(oxiran-2-ylmethyl)benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(N)=O)c(CC2CO2)c1
InChIInChI=1S/C11H12N2O3/c12-10(14)6-1-2-9(11(13)15)7(3-6)4-8-5-16-8/h1-3,8H,4-5H2,(H2,12,14)(H2,13,15)
InChIKeyWSKNRAATBZQAIE-UHFFFAOYSA-N
MW220.23 g/mol
LogP-0.17
Rot. Bonds4

About 2-(oxiran-2-ylmethyl)benzene-1,4-dicarboxamide

2-(oxiran-2-ylmethyl)benzene-1,4-dicarboxamide (PubChem CID 88736329) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 2-(oxiran-2-ylmethyl)benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name2-(oxiran-2-ylmethyl)benzene-1,4-dicarboxamide
PubChem CID88736329
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name2-(oxiran-2-ylmethyl)benzene-1,4-dicarboxamide
SMILESNC(=O)c1ccc(C(N)=O)c(CC2CO2)c1
InChIInChI=1S/C11H12N2O3/c12-10(14)6-1-2-9(11(13)15)7(3-6)4-8-5-16-8/h1-3,8H,4-5H2,(H2,12,14)(H2,13,15)
InChIKeyWSKNRAATBZQAIE-UHFFFAOYSA-N
XLogP-0.17
TPSA98.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(oxiran-2-ylmethyl)benzene-1,4-dicarboxamide?
The IUPAC name of 2-(oxiran-2-ylmethyl)benzene-1,4-dicarboxamide (CID 88736329) is 2-(oxiran-2-ylmethyl)benzene-1,4-dicarboxamide.
What is the SMILES notation for 2-(oxiran-2-ylmethyl)benzene-1,4-dicarboxamide?
The canonical SMILES for 2-(oxiran-2-ylmethyl)benzene-1,4-dicarboxamide is NC(=O)c1ccc(C(N)=O)c(CC2CO2)c1.
What is the InChIKey of 2-(oxiran-2-ylmethyl)benzene-1,4-dicarboxamide?
The InChIKey is WSKNRAATBZQAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c12-10(14)6-1-2-9(11(13)15)7(3-6)4-8-5-16-8/h1-3,8H,4-5H2,(H2,12,14)(H2,13,15).
What are the key properties of 2-(oxiran-2-ylmethyl)benzene-1,4-dicarboxamide?
2-(oxiran-2-ylmethyl)benzene-1,4-dicarboxamide has a molecular weight of 220.23 g/mol, XLogP of -0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxiran-2-ylmethyl)benzene-1,4-dicarboxamide is sourced from PubChem (CID 88736329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).