5-(acetylcarbamoyl)-2,3,4-triiodobenzoic acid;N,N-dimethylformamide

C13H13I3N2O5 — CID 20541159

IUPAC5-(acetylcarbamoyl)-2,3,4-triiodobenzoic acid;N,N-dimethylformamide
SMILESCC(=O)NC(=O)c1cc(C(=O)O)c(I)c(I)c1I.CN(C)C=O
InChIInChI=1S/C10H6I3NO4.C3H7NO/c1-3(15)14-9(16)4-2-5(10(17)18)7(12)8(13)6(4)11;1-4(2)3-5/h2H,1H3,(H,17,18)(H,14,15,16);3H,1-2H3
InChIKeyPHWSQMXEXDWJTR-UHFFFAOYSA-N
MW657.97 g/mol
LogP2.18
Rot. Bonds3

About 5-(acetylcarbamoyl)-2,3,4-triiodobenzoic acid;N,N-dimethylformamide

5-(acetylcarbamoyl)-2,3,4-triiodobenzoic acid;N,N-dimethylformamide (PubChem CID 20541159) has the molecular formula C13H13I3N2O5 and a molecular weight of 657.97 g/mol. Its IUPAC name is 5-(acetylcarbamoyl)-2,3,4-triiodobenzoic acid;N,N-dimethylformamide.

Molecular Properties

Compound Name5-(acetylcarbamoyl)-2,3,4-triiodobenzoic acid;N,N-dimethylformamide
PubChem CID20541159
Molecular FormulaC13H13I3N2O5
Molecular Weight657.97 g/mol
Exact Mass657.80
IUPAC Name5-(acetylcarbamoyl)-2,3,4-triiodobenzoic acid;N,N-dimethylformamide
SMILESCC(=O)NC(=O)c1cc(C(=O)O)c(I)c(I)c1I.CN(C)C=O
InChIInChI=1S/C10H6I3NO4.C3H7NO/c1-3(15)14-9(16)4-2-5(10(17)18)7(12)8(13)6(4)11;1-4(2)3-5/h2H,1H3,(H,17,18)(H,14,15,16);3H,1-2H3
InChIKeyPHWSQMXEXDWJTR-UHFFFAOYSA-N
XLogP2.18
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.97
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(acetylcarbamoyl)-2,3,4-triiodobenzoic acid;N,N-dimethylformamide?
The IUPAC name of 5-(acetylcarbamoyl)-2,3,4-triiodobenzoic acid;N,N-dimethylformamide (CID 20541159) is 5-(acetylcarbamoyl)-2,3,4-triiodobenzoic acid;N,N-dimethylformamide.
What is the SMILES notation for 5-(acetylcarbamoyl)-2,3,4-triiodobenzoic acid;N,N-dimethylformamide?
The canonical SMILES for 5-(acetylcarbamoyl)-2,3,4-triiodobenzoic acid;N,N-dimethylformamide is CC(=O)NC(=O)c1cc(C(=O)O)c(I)c(I)c1I.CN(C)C=O.
What is the InChIKey of 5-(acetylcarbamoyl)-2,3,4-triiodobenzoic acid;N,N-dimethylformamide?
The InChIKey is PHWSQMXEXDWJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6I3NO4.C3H7NO/c1-3(15)14-9(16)4-2-5(10(17)18)7(12)8(13)6(4)11;1-4(2)3-5/h2H,1H3,(H,17,18)(H,14,15,16);3H,1-2H3.
What are the key properties of 5-(acetylcarbamoyl)-2,3,4-triiodobenzoic acid;N,N-dimethylformamide?
5-(acetylcarbamoyl)-2,3,4-triiodobenzoic acid;N,N-dimethylformamide has a molecular weight of 657.97 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(acetylcarbamoyl)-2,3,4-triiodobenzoic acid;N,N-dimethylformamide is sourced from PubChem (CID 20541159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).