3-acetamidooxycarbonyl-5-amino-2,4,6-triiodobenzoic acid

C10H7I3N2O5 — CID 161050500

IUPAC3-acetamidooxycarbonyl-5-amino-2,4,6-triiodobenzoic acid
SMILESCC(=O)NOC(=O)c1c(I)c(N)c(I)c(C(=O)O)c1I
InChIInChI=1S/C10H7I3N2O5/c1-2(16)15-20-10(19)4-5(11)3(9(17)18)6(12)8(14)7(4)13/h14H2,1H3,(H,15,16)(H,17,18)
InChIKeyUCBPBIDRSKKNCD-UHFFFAOYSA-N
MW615.89 g/mol
LogP1.99
Rot. Bonds2

About 3-acetamidooxycarbonyl-5-amino-2,4,6-triiodobenzoic acid

3-acetamidooxycarbonyl-5-amino-2,4,6-triiodobenzoic acid (PubChem CID 161050500) has the molecular formula C10H7I3N2O5 and a molecular weight of 615.89 g/mol. Its IUPAC name is 3-acetamidooxycarbonyl-5-amino-2,4,6-triiodobenzoic acid.

Molecular Properties

Compound Name3-acetamidooxycarbonyl-5-amino-2,4,6-triiodobenzoic acid
PubChem CID161050500
Molecular FormulaC10H7I3N2O5
Molecular Weight615.89 g/mol
Exact Mass615.75
IUPAC Name3-acetamidooxycarbonyl-5-amino-2,4,6-triiodobenzoic acid
SMILESCC(=O)NOC(=O)c1c(I)c(N)c(I)c(C(=O)O)c1I
InChIInChI=1S/C10H7I3N2O5/c1-2(16)15-20-10(19)4-5(11)3(9(17)18)6(12)8(14)7(4)13/h14H2,1H3,(H,15,16)(H,17,18)
InChIKeyUCBPBIDRSKKNCD-UHFFFAOYSA-N
XLogP1.99
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.89
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 3-acetamidooxycarbonyl-5-amino-2,4,6-triiodobenzoic acid?
The IUPAC name of 3-acetamidooxycarbonyl-5-amino-2,4,6-triiodobenzoic acid (CID 161050500) is 3-acetamidooxycarbonyl-5-amino-2,4,6-triiodobenzoic acid.
What is the SMILES notation for 3-acetamidooxycarbonyl-5-amino-2,4,6-triiodobenzoic acid?
The canonical SMILES for 3-acetamidooxycarbonyl-5-amino-2,4,6-triiodobenzoic acid is CC(=O)NOC(=O)c1c(I)c(N)c(I)c(C(=O)O)c1I.
What is the InChIKey of 3-acetamidooxycarbonyl-5-amino-2,4,6-triiodobenzoic acid?
The InChIKey is UCBPBIDRSKKNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7I3N2O5/c1-2(16)15-20-10(19)4-5(11)3(9(17)18)6(12)8(14)7(4)13/h14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-acetamidooxycarbonyl-5-amino-2,4,6-triiodobenzoic acid?
3-acetamidooxycarbonyl-5-amino-2,4,6-triiodobenzoic acid has a molecular weight of 615.89 g/mol, XLogP of 1.99, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamidooxycarbonyl-5-amino-2,4,6-triiodobenzoic acid is sourced from PubChem (CID 161050500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).