PDYKETBLTMJDNG-UHFFFAOYSA-N

C₁₈H₂₀N₂O₅ — CID 67253669

About PDYKETBLTMJDNG-UHFFFAOYSA-N

PDYKETBLTMJDNG-UHFFFAOYSA-N (PubChem CID 67253669) has the molecular formula C₁₈H₂₀N₂O₅ and a molecular weight of 344.37 g/mol. Its IUPAC name is ethyl 4-(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

• Compound Name: PDYKETBLTMJDNG-UHFFFAOYSA-N
• PubChem CID: 67253669
• Molecular Formula: C₁₈H₂₀N₂O₅
• Molecular Weight: 344.37 g/mol
• Exact Mass: 344.14
• IUPAC Name: ethyl 4-(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)cyclohex-3-ene-1-carboxylate
• SMILES: CCOC(=O)C1CC=C(c2ccc([N+](=O)[O-])c3c2CN(C)C3=O)CC1
• InChI: InChI=1S/C18H20N2O5/c1-3-25-18(22)12-6-4-11(5-7-12)13-8-9-15(20(23)24)16-14(13)10-19(2)17(16)21/h4,8-9,12H,3,5-7,10H2,1-2H3
• InChIKey: PDYKETBLTMJDNG-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 89.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.37
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of PDYKETBLTMJDNG-UHFFFAOYSA-N?

The IUPAC name of PDYKETBLTMJDNG-UHFFFAOYSA-N (CID 67253669) is ethyl 4-(2-methyl-7-nitro-1-oxo-3H-isoindol-4-yl)cyclohex-3-ene-1-carboxylate.

What is the SMILES notation for PDYKETBLTMJDNG-UHFFFAOYSA-N?

The canonical SMILES for PDYKETBLTMJDNG-UHFFFAOYSA-N is CCOC(=O)C1CC=C(c2ccc([N+](=O)[O-])c3c2CN(C)C3=O)CC1.

What is the InChIKey of PDYKETBLTMJDNG-UHFFFAOYSA-N?

The InChIKey is PDYKETBLTMJDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-3-25-18(22)12-6-4-11(5-7-12)13-8-9-15(20(23)24)16-14(13)10-19(2)17(16)21/h4,8-9,12H,3,5-7,10H2,1-2H3.

What are the key properties of PDYKETBLTMJDNG-UHFFFAOYSA-N?

PDYKETBLTMJDNG-UHFFFAOYSA-N has a molecular weight of 344.37 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for PDYKETBLTMJDNG-UHFFFAOYSA-N is sourced from PubChem (CID 67253669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 67253669 — identifiers, structure, computed properties (public domain)

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