2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-5-iodobenzoic acid

C15H14INO4 — CID 63111024

IUPAC2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-5-iodobenzoic acid
SMILESO=C(O)c1cc(I)ccc1N1C(=O)CC2(CCCC2)C1=O
InChIInChI=1S/C15H14INO4/c16-9-3-4-11(10(7-9)13(19)20)17-12(18)8-15(14(17)21)5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H,19,20)
InChIKeyQEQUTYWISLTLQR-UHFFFAOYSA-N
MW399.18 g/mol
LogP2.81
Rot. Bonds2

About 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-5-iodobenzoic acid

2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-5-iodobenzoic acid (PubChem CID 63111024) has the molecular formula C15H14INO4 and a molecular weight of 399.18 g/mol. Its IUPAC name is 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-5-iodobenzoic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-5-iodobenzoic acid
PubChem CID63111024
Molecular FormulaC15H14INO4
Molecular Weight399.18 g/mol
Exact Mass399.00
IUPAC Name2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-5-iodobenzoic acid
SMILESO=C(O)c1cc(I)ccc1N1C(=O)CC2(CCCC2)C1=O
InChIInChI=1S/C15H14INO4/c16-9-3-4-11(10(7-9)13(19)20)17-12(18)8-15(14(17)21)5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H,19,20)
InChIKeyQEQUTYWISLTLQR-UHFFFAOYSA-N
XLogP2.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.18
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-5-iodobenzoic acid?
The IUPAC name of 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-5-iodobenzoic acid (CID 63111024) is 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-5-iodobenzoic acid.
What is the SMILES notation for 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-5-iodobenzoic acid?
The canonical SMILES for 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-5-iodobenzoic acid is O=C(O)c1cc(I)ccc1N1C(=O)CC2(CCCC2)C1=O.
What is the InChIKey of 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-5-iodobenzoic acid?
The InChIKey is QEQUTYWISLTLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14INO4/c16-9-3-4-11(10(7-9)13(19)20)17-12(18)8-15(14(17)21)5-1-2-6-15/h3-4,7H,1-2,5-6,8H2,(H,19,20).
What are the key properties of 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-5-iodobenzoic acid?
2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-5-iodobenzoic acid has a molecular weight of 399.18 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-2-azaspiro[4.4]nonan-2-yl)-5-iodobenzoic acid is sourced from PubChem (CID 63111024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).