1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one

C₁₆H₂₀N₃O₃+ — CID 177238815

About 1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one

1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one (PubChem CID 177238815) has the molecular formula C₁₆H₂₀N₃O₃+ and a molecular weight of 302.35 g/mol. Its IUPAC name is 1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one
• PubChem CID: 177238815
• Molecular Formula: C₁₆H₂₀N₃O₃+
• Molecular Weight: 302.35 g/mol
• Exact Mass: 302.15
• IUPAC Name: 1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one
• SMILES: Cc1c(O)c(N2CCCN(C3CC3)C2=O)cc2c1C[N+](=O)C2
• InChI: InChI=1S/C16H19N3O3/c1-10-13-9-17(22)8-11(13)7-14(15(10)20)19-6-2-5-18(16(19)21)12-3-4-12/h7,12H,2-6,8-9H2,1H3/p+1
• InChIKey: CGJRDDFEJWXDQX-UHFFFAOYSA-O
• XLogP: 2.29
• TPSA: 63.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	302.35
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one?

The IUPAC name of 1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one (CID 177238815) is 1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one.

What is the SMILES notation for 1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one?

The canonical SMILES for 1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one is Cc1c(O)c(N2CCCN(C3CC3)C2=O)cc2c1C[N+](=O)C2.

What is the InChIKey of 1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one?

The InChIKey is CGJRDDFEJWXDQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N3O3/c1-10-13-9-17(22)8-11(13)7-14(15(10)20)19-6-2-5-18(16(19)21)12-3-4-12/h7,12H,2-6,8-9H2,1H3/p+1.

What are the key properties of 1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one?

1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one has a molecular weight of 302.35 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-3-(6-hydroxy-7-methyl-2-oxo-1,3-dihydroisoindol-2-ium-5-yl)-1,3-diazinan-2-one is sourced from PubChem (CID 177238815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177238815 — identifiers, structure, computed properties (public domain)

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