2-(methylamino)ethyl 2,3,5-triiodobenzoate

C10H10I3NO2 — CID 146366052

IUPAC2-(methylamino)ethyl 2,3,5-triiodobenzoate
SMILESCNCCOC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C10H10I3NO2/c1-14-2-3-16-10(15)7-4-6(11)5-8(12)9(7)13/h4-5,14H,2-3H2,1H3
InChIKeyJGBJGQCLHUGBKW-UHFFFAOYSA-N
MW556.91 g/mol
LogP2.88
Rot. Bonds4

About 2-(methylamino)ethyl 2,3,5-triiodobenzoate

2-(methylamino)ethyl 2,3,5-triiodobenzoate (PubChem CID 146366052) has the molecular formula C10H10I3NO2 and a molecular weight of 556.91 g/mol. Its IUPAC name is 2-(methylamino)ethyl 2,3,5-triiodobenzoate.

Molecular Properties

Compound Name2-(methylamino)ethyl 2,3,5-triiodobenzoate
PubChem CID146366052
Molecular FormulaC10H10I3NO2
Molecular Weight556.91 g/mol
Exact Mass556.78
IUPAC Name2-(methylamino)ethyl 2,3,5-triiodobenzoate
SMILESCNCCOC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C10H10I3NO2/c1-14-2-3-16-10(15)7-4-6(11)5-8(12)9(7)13/h4-5,14H,2-3H2,1H3
InChIKeyJGBJGQCLHUGBKW-UHFFFAOYSA-N
XLogP2.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.91
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 2,3,5-triiodobenzoate
CID 146366055
ethenyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanium
CID 152918114
(4-oxo-4-propoxybutyl) 2,3,5-triiodobenzoate
CID 159661786
(7-oxo-7-propoxyheptyl) 2,3,5-triiodobenzoate
CID 159661792
2,3,5-triiodobenzohydrazide
CID 15515243
2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate
CID 153471793
1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid
CID 138646572
1-(2,3,5-triiodophenyl)ethanone
CID 66827286
(1E)-N-methylsulfonyl-5-(2,3,5-triiodobenzoyl)oxypentanimidate
CID 153287505
2-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]ethyl 2,3,5-triiodobenzoate
CID 146430799
2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid
CID 176596739
3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate
CID 176596861

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)ethyl 2,3,5-triiodobenzoate?
The IUPAC name of 2-(methylamino)ethyl 2,3,5-triiodobenzoate (CID 146366052) is 2-(methylamino)ethyl 2,3,5-triiodobenzoate.
What is the SMILES notation for 2-(methylamino)ethyl 2,3,5-triiodobenzoate?
The canonical SMILES for 2-(methylamino)ethyl 2,3,5-triiodobenzoate is CNCCOC(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of 2-(methylamino)ethyl 2,3,5-triiodobenzoate?
The InChIKey is JGBJGQCLHUGBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10I3NO2/c1-14-2-3-16-10(15)7-4-6(11)5-8(12)9(7)13/h4-5,14H,2-3H2,1H3.
What are the key properties of 2-(methylamino)ethyl 2,3,5-triiodobenzoate?
2-(methylamino)ethyl 2,3,5-triiodobenzoate has a molecular weight of 556.91 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)ethyl 2,3,5-triiodobenzoate is sourced from PubChem (CID 146366052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).