amino 3-acetyl-2,4,6-triiodo-5-(2-oxopropylamino)benzoate

C12H11I3N2O4 — CID 87583096

IUPACamino 3-acetyl-2,4,6-triiodo-5-(2-oxopropylamino)benzoate
SMILESCC(=O)CNc1c(I)c(C(C)=O)c(I)c(C(=O)ON)c1I
InChIInChI=1S/C12H11I3N2O4/c1-4(18)3-17-11-9(14)6(5(2)19)8(13)7(10(11)15)12(20)21-16/h17H,3,16H2,1-2H3
InChIKeyXKRFTIIRFISINU-UHFFFAOYSA-N
MW627.94 g/mol
LogP2.73
Rot. Bonds5

About amino 3-acetyl-2,4,6-triiodo-5-(2-oxopropylamino)benzoate

amino 3-acetyl-2,4,6-triiodo-5-(2-oxopropylamino)benzoate (PubChem CID 87583096) has the molecular formula C12H11I3N2O4 and a molecular weight of 627.94 g/mol. Its IUPAC name is amino 3-acetyl-2,4,6-triiodo-5-(2-oxopropylamino)benzoate.

Molecular Properties

Compound Nameamino 3-acetyl-2,4,6-triiodo-5-(2-oxopropylamino)benzoate
PubChem CID87583096
Molecular FormulaC12H11I3N2O4
Molecular Weight627.94 g/mol
Exact Mass627.79
IUPAC Nameamino 3-acetyl-2,4,6-triiodo-5-(2-oxopropylamino)benzoate
SMILESCC(=O)CNc1c(I)c(C(C)=O)c(I)c(C(=O)ON)c1I
InChIInChI=1S/C12H11I3N2O4/c1-4(18)3-17-11-9(14)6(5(2)19)8(13)7(10(11)15)12(20)21-16/h17H,3,16H2,1-2H3
InChIKeyXKRFTIIRFISINU-UHFFFAOYSA-N
XLogP2.73
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.94
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 3-acetyl-2,4,6-triiodo-5-(2-oxopropylamino)benzoate?
The IUPAC name of amino 3-acetyl-2,4,6-triiodo-5-(2-oxopropylamino)benzoate (CID 87583096) is amino 3-acetyl-2,4,6-triiodo-5-(2-oxopropylamino)benzoate.
What is the SMILES notation for amino 3-acetyl-2,4,6-triiodo-5-(2-oxopropylamino)benzoate?
The canonical SMILES for amino 3-acetyl-2,4,6-triiodo-5-(2-oxopropylamino)benzoate is CC(=O)CNc1c(I)c(C(C)=O)c(I)c(C(=O)ON)c1I.
What is the InChIKey of amino 3-acetyl-2,4,6-triiodo-5-(2-oxopropylamino)benzoate?
The InChIKey is XKRFTIIRFISINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11I3N2O4/c1-4(18)3-17-11-9(14)6(5(2)19)8(13)7(10(11)15)12(20)21-16/h17H,3,16H2,1-2H3.
What are the key properties of amino 3-acetyl-2,4,6-triiodo-5-(2-oxopropylamino)benzoate?
amino 3-acetyl-2,4,6-triiodo-5-(2-oxopropylamino)benzoate has a molecular weight of 627.94 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-acetyl-2,4,6-triiodo-5-(2-oxopropylamino)benzoate is sourced from PubChem (CID 87583096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).