3-(diethylamino)-2,4,6-triiodobenzoyl chloride

C11H11ClI3NO — CID 175364773

IUPAC3-(diethylamino)-2,4,6-triiodobenzoyl chloride
SMILESCCN(CC)c1c(I)cc(I)c(C(=O)Cl)c1I
InChIInChI=1S/C11H11ClI3NO/c1-3-16(4-2)10-7(14)5-6(13)8(9(10)15)11(12)17/h5H,3-4H2,1-2H3
InChIKeyILDDZPBNVIWVGQ-UHFFFAOYSA-N
MW589.38 g/mol
LogP4.73
Rot. Bonds4

About 3-(diethylamino)-2,4,6-triiodobenzoyl chloride

3-(diethylamino)-2,4,6-triiodobenzoyl chloride (PubChem CID 175364773) has the molecular formula C11H11ClI3NO and a molecular weight of 589.38 g/mol. Its IUPAC name is 3-(diethylamino)-2,4,6-triiodobenzoyl chloride.

Molecular Properties

Compound Name3-(diethylamino)-2,4,6-triiodobenzoyl chloride
PubChem CID175364773
Molecular FormulaC11H11ClI3NO
Molecular Weight589.38 g/mol
Exact Mass588.77
IUPAC Name3-(diethylamino)-2,4,6-triiodobenzoyl chloride
SMILESCCN(CC)c1c(I)cc(I)c(C(=O)Cl)c1I
InChIInChI=1S/C11H11ClI3NO/c1-3-16(4-2)10-7(14)5-6(13)8(9(10)15)11(12)17/h5H,3-4H2,1-2H3
InChIKeyILDDZPBNVIWVGQ-UHFFFAOYSA-N
XLogP4.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.38
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-3-hydroxy-2,4,6-triiodobenzamide
CID 24834339
3-[3-[2-[2-[2-[3-(3-carboxy-2,4,6-triiodo-N-methylanilino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoyl-methylamino]-2,4,6-triiodobenzoic acid
CID 151553836
4-amino-2,6-diiodobenzoyl chloride
CID 88847643
[2,3-diacetyloxy-4-(3-carbonochloridoyl-N-[2,3-dihydroxypropyl(methyl)carbamoyl]-2,4,6-triiodoanilino)-4-oxobutyl] acetate
CID 87689030
5-bromo-2-[di(propanoyl)amino]-3-iodobenzenesulfonic acid
CID 18919380
1-[3-bromo-5-chloro-4-(diethylamino)phenyl]ethanone
CID 71319680
4-formyl-2-iodo-6-methylbenzoyl chloride
CID 171015604
2,4-diiodo-3-methoxy-6-methylbenzoyl chloride
CID 163968240
(2R)-2-[3-[acetyl(ethyl)amino]-2,4,6-triiodophenyl]butanoic acid
CID 129373350
2,4,6-triiodo-5-(propanoylamino)benzene-1,3-dicarbonyl chloride
CID 58140419
2-[N-acetyl-3-[acetyl(2-acetyloxyethyl)amino]-5-carbonochloridoyl-2,4,6-triiodoanilino]ethyl acetate
CID 54455053
3-bromo-4-[di(propanoyl)amino]-5-iodobenzenesulfonyl chloride
CID 140970963

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-2,4,6-triiodobenzoyl chloride?
The IUPAC name of 3-(diethylamino)-2,4,6-triiodobenzoyl chloride (CID 175364773) is 3-(diethylamino)-2,4,6-triiodobenzoyl chloride.
What is the SMILES notation for 3-(diethylamino)-2,4,6-triiodobenzoyl chloride?
The canonical SMILES for 3-(diethylamino)-2,4,6-triiodobenzoyl chloride is CCN(CC)c1c(I)cc(I)c(C(=O)Cl)c1I.
What is the InChIKey of 3-(diethylamino)-2,4,6-triiodobenzoyl chloride?
The InChIKey is ILDDZPBNVIWVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClI3NO/c1-3-16(4-2)10-7(14)5-6(13)8(9(10)15)11(12)17/h5H,3-4H2,1-2H3.
What are the key properties of 3-(diethylamino)-2,4,6-triiodobenzoyl chloride?
3-(diethylamino)-2,4,6-triiodobenzoyl chloride has a molecular weight of 589.38 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-2,4,6-triiodobenzoyl chloride is sourced from PubChem (CID 175364773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).