N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-iodoacetohydrazide

C22H15IN2O6 — CID 174917065

About N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-iodoacetohydrazide

N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-iodoacetohydrazide (PubChem CID 174917065) has the molecular formula C22H15IN2O6 and a molecular weight of 530.27 g/mol. Its IUPAC name is N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-iodoacetohydrazide.

Molecular Properties

• Compound Name: N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-iodoacetohydrazide
• PubChem CID: 174917065
• Molecular Formula: C22H15IN2O6
• Molecular Weight: 530.27 g/mol
• Exact Mass: 530.00
• IUPAC Name: N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-iodoacetohydrazide
• SMILES: O=C(CI)NNc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21
• InChI: InChI=1S/C22H15IN2O6/c23-10-20(28)25-24-11-1-4-15-14(7-11)21(29)31-22(15)16-5-2-12(26)8-18(16)30-19-9-13(27)3-6-17(19)22/h1-9,24,26-27H,10H2,(H,25,28)
• InChIKey: KUHIZWRQVWAIAV-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 117.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.27
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-iodoacetohydrazide?

The IUPAC name of N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-iodoacetohydrazide (CID 174917065) is N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-iodoacetohydrazide.

What is the SMILES notation for N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-iodoacetohydrazide?

The canonical SMILES for N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-iodoacetohydrazide is O=C(CI)NNc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21.

What is the InChIKey of N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-iodoacetohydrazide?

The InChIKey is KUHIZWRQVWAIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15IN2O6/c23-10-20(28)25-24-11-1-4-15-14(7-11)21(29)31-22(15)16-5-2-12(26)8-18(16)30-19-9-13(27)3-6-17(19)22/h1-9,24,26-27H,10H2,(H,25,28).

What are the key properties of N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-iodoacetohydrazide?

N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-iodoacetohydrazide has a molecular weight of 530.27 g/mol, XLogP of 3.54, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)-2-iodoacetohydrazide is sourced from PubChem (CID 174917065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).