(2-ethoxy-2-oxoethyl) 3-amino-2,4,6-triiodobenzoate

C11H10I3NO4 — CID 23199705

IUPAC(2-ethoxy-2-oxoethyl) 3-amino-2,4,6-triiodobenzoate
SMILESCCOC(=O)COC(=O)c1c(I)cc(I)c(N)c1I
InChIInChI=1S/C11H10I3NO4/c1-2-18-7(16)4-19-11(17)8-5(12)3-6(13)10(15)9(8)14/h3H,2,4,15H2,1H3
InChIKeyCIIQLGSBZCXIDH-UHFFFAOYSA-N
MW600.92 g/mol
LogP2.80
Rot. Bonds4

About (2-ethoxy-2-oxoethyl) 3-amino-2,4,6-triiodobenzoate

(2-ethoxy-2-oxoethyl) 3-amino-2,4,6-triiodobenzoate (PubChem CID 23199705) has the molecular formula C11H10I3NO4 and a molecular weight of 600.92 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl) 3-amino-2,4,6-triiodobenzoate.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl) 3-amino-2,4,6-triiodobenzoate
PubChem CID23199705
Molecular FormulaC11H10I3NO4
Molecular Weight600.92 g/mol
Exact Mass600.77
IUPAC Name(2-ethoxy-2-oxoethyl) 3-amino-2,4,6-triiodobenzoate
SMILESCCOC(=O)COC(=O)c1c(I)cc(I)c(N)c1I
InChIInChI=1S/C11H10I3NO4/c1-2-18-7(16)4-19-11(17)8-5(12)3-6(13)10(15)9(8)14/h3H,2,4,15H2,1H3
InChIKeyCIIQLGSBZCXIDH-UHFFFAOYSA-N
XLogP2.80
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.92
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-[2-[3-(3-amino-2,4,6-triiodobenzoyl)oxypropoxy]ethoxy]ethoxy]ethoxy]propyl 3-amino-2,4,6-triiodobenzoate
CID 87617335
ethyl 7-(3-amino-2,4,6-triiodophenyl)heptanoate
CID 4611331
ethyl 4-fluoro-2,6-diiodobenzoate
CID 131074372
(2-ethoxy-2-oxoethyl) 2-amino-6-chlorobenzoate
CID 63663104
ethyl 2-amino-6-iodo-3-methylbenzoate
CID 102741909
(2-ethoxy-2-oxoethyl) 4-amino-1-methylpyrrole-2-carboxylate
CID 61322501
ethyl 6-amino-2-iodo-3,4-dimethylbenzoate
CID 59883392
(2-ethoxy-2-oxoethyl) 2-amino-4-chlorobenzoate
CID 60642858
(2-ethoxy-2-oxoethyl) 3-amino-5-ethoxybenzoate
CID 81092527
(2-ethoxy-2-oxoethyl) 3-amino-5-methoxybenzoate
CID 81091460
ethyl 2-amino-5-fluoro-3-iodobenzoate
CID 131313758
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550

Frequently Asked Questions

What is the IUPAC name of (2-ethoxy-2-oxoethyl) 3-amino-2,4,6-triiodobenzoate?
The IUPAC name of (2-ethoxy-2-oxoethyl) 3-amino-2,4,6-triiodobenzoate (CID 23199705) is (2-ethoxy-2-oxoethyl) 3-amino-2,4,6-triiodobenzoate.
What is the SMILES notation for (2-ethoxy-2-oxoethyl) 3-amino-2,4,6-triiodobenzoate?
The canonical SMILES for (2-ethoxy-2-oxoethyl) 3-amino-2,4,6-triiodobenzoate is CCOC(=O)COC(=O)c1c(I)cc(I)c(N)c1I.
What is the InChIKey of (2-ethoxy-2-oxoethyl) 3-amino-2,4,6-triiodobenzoate?
The InChIKey is CIIQLGSBZCXIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10I3NO4/c1-2-18-7(16)4-19-11(17)8-5(12)3-6(13)10(15)9(8)14/h3H,2,4,15H2,1H3.
What are the key properties of (2-ethoxy-2-oxoethyl) 3-amino-2,4,6-triiodobenzoate?
(2-ethoxy-2-oxoethyl) 3-amino-2,4,6-triiodobenzoate has a molecular weight of 600.92 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl) 3-amino-2,4,6-triiodobenzoate is sourced from PubChem (CID 23199705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).