3-(3,4-dichlorophenyl)oxirane-2,2-dicarboxamide

C10H8Cl2N2O3 — CID 2849440

IUPAC3-(3,4-dichlorophenyl)oxirane-2,2-dicarboxamide
SMILESNC(=O)C1(C(N)=O)OC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H8Cl2N2O3/c11-5-2-1-4(3-6(5)12)7-10(17-7,8(13)15)9(14)16/h1-3,7H,(H2,13,15)(H2,14,16)
InChIKeyIMNYYHNZVCIQEJ-UHFFFAOYSA-N
MW275.09 g/mol
LogP0.77
Rot. Bonds3

About 3-(3,4-dichlorophenyl)oxirane-2,2-dicarboxamide

3-(3,4-dichlorophenyl)oxirane-2,2-dicarboxamide (PubChem CID 2849440) has the molecular formula C10H8Cl2N2O3 and a molecular weight of 275.09 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)oxirane-2,2-dicarboxamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)oxirane-2,2-dicarboxamide
PubChem CID2849440
Molecular FormulaC10H8Cl2N2O3
Molecular Weight275.09 g/mol
Exact Mass273.99
IUPAC Name3-(3,4-dichlorophenyl)oxirane-2,2-dicarboxamide
SMILESNC(=O)C1(C(N)=O)OC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H8Cl2N2O3/c11-5-2-1-4(3-6(5)12)7-10(17-7,8(13)15)9(14)16/h1-3,7H,(H2,13,15)(H2,14,16)
InChIKeyIMNYYHNZVCIQEJ-UHFFFAOYSA-N
XLogP0.77
TPSA98.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.09
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)oxirane-2,2-dicarboxamide?
The IUPAC name of 3-(3,4-dichlorophenyl)oxirane-2,2-dicarboxamide (CID 2849440) is 3-(3,4-dichlorophenyl)oxirane-2,2-dicarboxamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)oxirane-2,2-dicarboxamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)oxirane-2,2-dicarboxamide is NC(=O)C1(C(N)=O)OC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)oxirane-2,2-dicarboxamide?
The InChIKey is IMNYYHNZVCIQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N2O3/c11-5-2-1-4(3-6(5)12)7-10(17-7,8(13)15)9(14)16/h1-3,7H,(H2,13,15)(H2,14,16).
What are the key properties of 3-(3,4-dichlorophenyl)oxirane-2,2-dicarboxamide?
3-(3,4-dichlorophenyl)oxirane-2,2-dicarboxamide has a molecular weight of 275.09 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)oxirane-2,2-dicarboxamide is sourced from PubChem (CID 2849440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).