KYRURBHKTQDOQN-UHFFFAOYSA-N

C₂₄H₂₄N₂O₈ — CID 19698363

About KYRURBHKTQDOQN-UHFFFAOYSA-N

KYRURBHKTQDOQN-UHFFFAOYSA-N (PubChem CID 19698363) has the molecular formula C₂₄H₂₄N₂O₈ and a molecular weight of 468.46 g/mol. Its IUPAC name is diethyl 2-[2-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]ethyl]propanedioate.

Molecular Properties

• Compound Name: KYRURBHKTQDOQN-UHFFFAOYSA-N
• PubChem CID: 19698363
• Molecular Formula: C₂₄H₂₄N₂O₈
• Molecular Weight: 468.46 g/mol
• Exact Mass: 468.15
• IUPAC Name: diethyl 2-[2-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]ethyl]propanedioate
• SMILES: CCOC(=O)C(CCc1cc(CN2C(=O)c3ccccc3C2=O)ccc1[N+](=O)[O-])C(=O)OCC
• InChI: InChI=1S/C24H24N2O8/c1-3-33-23(29)19(24(30)34-4-2)11-10-16-13-15(9-12-20(16)26(31)32)14-25-21(27)17-7-5-6-8-18(17)22(25)28/h5-9,12-13,19H,3-4,10-11,14H2,1-2H3
• InChIKey: KYRURBHKTQDOQN-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 133.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.46
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of KYRURBHKTQDOQN-UHFFFAOYSA-N (CID 19698363) is diethyl 2-[2-[5-[(1,3-dioxoisoindol-2-yl)methyl]-2-nitrophenyl]ethyl]propanedioate.

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

The canonical SMILES for KYRURBHKTQDOQN-UHFFFAOYSA-N is CCOC(=O)C(CCc1cc(CN2C(=O)c3ccccc3C2=O)ccc1[N+](=O)[O-])C(=O)OCC.

What is the InChIKey of KYRURBHKTQDOQN-UHFFFAOYSA-N?

The InChIKey is KYRURBHKTQDOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O8/c1-3-33-23(29)19(24(30)34-4-2)11-10-16-13-15(9-12-20(16)26(31)32)14-25-21(27)17-7-5-6-8-18(17)22(25)28/h5-9,12-13,19H,3-4,10-11,14H2,1-2H3.

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

KYRURBHKTQDOQN-UHFFFAOYSA-N has a molecular weight of 468.46 g/mol, XLogP of 3.07, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for KYRURBHKTQDOQN-UHFFFAOYSA-N is sourced from PubChem (CID 19698363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 19698363 — identifiers, structure, computed properties (public domain)

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