4-[(2,3,5-triiodobenzoyl)amino]oxane-4-carboxylic acid

C13H12I3NO4 — CID 115291763

IUPAC4-[(2,3,5-triiodobenzoyl)amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)c1cc(I)cc(I)c1I
InChIInChI=1S/C13H12I3NO4/c14-7-5-8(10(16)9(15)6-7)11(18)17-13(12(19)20)1-3-21-4-2-13/h5-6H,1-4H2,(H,17,18)(H,19,20)
InChIKeyCGEDDDSWPPVWMM-UHFFFAOYSA-N
MW626.95 g/mol
LogP2.86
Rot. Bonds3

About 4-[(2,3,5-triiodobenzoyl)amino]oxane-4-carboxylic acid

4-[(2,3,5-triiodobenzoyl)amino]oxane-4-carboxylic acid (PubChem CID 115291763) has the molecular formula C13H12I3NO4 and a molecular weight of 626.95 g/mol. Its IUPAC name is 4-[(2,3,5-triiodobenzoyl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2,3,5-triiodobenzoyl)amino]oxane-4-carboxylic acid
PubChem CID115291763
Molecular FormulaC13H12I3NO4
Molecular Weight626.95 g/mol
Exact Mass626.79
IUPAC Name4-[(2,3,5-triiodobenzoyl)amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)c1cc(I)cc(I)c1I
InChIInChI=1S/C13H12I3NO4/c14-7-5-8(10(16)9(15)6-7)11(18)17-13(12(19)20)1-3-21-4-2-13/h5-6H,1-4H2,(H,17,18)(H,19,20)
InChIKeyCGEDDDSWPPVWMM-UHFFFAOYSA-N
XLogP2.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.95
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[(2-iodobenzoyl)amino]oxane-4-carboxylic acid
CID 115291425
4-[(2-chloro-4,5-difluorobenzoyl)amino]oxane-4-carboxylic acid
CID 115291756
4-[(5-chloro-2-fluorobenzoyl)amino]oxane-4-carboxylic acid
CID 115291662
4-[(2-bromobenzoyl)amino]oxane-4-carboxylic acid
CID 113280132
3-[(4-fluoro-2-iodobenzoyl)amino]oxolane-3-carboxylic acid
CID 113352905
3-[(5-chloro-2-iodobenzoyl)amino]oxolane-3-carboxylic acid
CID 103925892
4-[(4-hydroxybenzoyl)amino]oxane-4-carboxylic acid
CID 115291748
4-[(3-hydroxy-2-methylbenzoyl)amino]oxane-4-carboxylic acid
CID 82826795
4-[(4-bromobenzoyl)amino]oxane-4-carboxylic acid
CID 113280104
4-[(3-methylpyridine-4-carbonyl)amino]oxane-4-carboxylic acid
CID 114278637
4-[(2-hydroxy-3-methylbenzoyl)amino]oxane-4-carboxylic acid
CID 115291380
N-[(4-hydroxyoxan-4-yl)methyl]-2,3,5-triiodo-N-methylbenzamide
CID 114951412

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3,5-triiodobenzoyl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2,3,5-triiodobenzoyl)amino]oxane-4-carboxylic acid (CID 115291763) is 4-[(2,3,5-triiodobenzoyl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2,3,5-triiodobenzoyl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2,3,5-triiodobenzoyl)amino]oxane-4-carboxylic acid is O=C(NC1(C(=O)O)CCOCC1)c1cc(I)cc(I)c1I.
What is the InChIKey of 4-[(2,3,5-triiodobenzoyl)amino]oxane-4-carboxylic acid?
The InChIKey is CGEDDDSWPPVWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12I3NO4/c14-7-5-8(10(16)9(15)6-7)11(18)17-13(12(19)20)1-3-21-4-2-13/h5-6H,1-4H2,(H,17,18)(H,19,20).
What are the key properties of 4-[(2,3,5-triiodobenzoyl)amino]oxane-4-carboxylic acid?
4-[(2,3,5-triiodobenzoyl)amino]oxane-4-carboxylic acid has a molecular weight of 626.95 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3,5-triiodobenzoyl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 115291763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).