methyl 2-amino-4,6-diiodobenzoate

C8H7I2NO2 — CID 131028131

IUPACmethyl 2-amino-4,6-diiodobenzoate
SMILESCOC(=O)c1c(N)cc(I)cc1I
InChIInChI=1S/C8H7I2NO2/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3H,11H2,1H3
InChIKeyMNQVVXJCAOZGQR-UHFFFAOYSA-N
MW402.96 g/mol
LogP2.26
Rot. Bonds1

About methyl 2-amino-4,6-diiodobenzoate

methyl 2-amino-4,6-diiodobenzoate (PubChem CID 131028131) has the molecular formula C8H7I2NO2 and a molecular weight of 402.96 g/mol. Its IUPAC name is methyl 2-amino-4,6-diiodobenzoate.

Molecular Properties

Compound Namemethyl 2-amino-4,6-diiodobenzoate
PubChem CID131028131
Molecular FormulaC8H7I2NO2
Molecular Weight402.96 g/mol
Exact Mass402.86
IUPAC Namemethyl 2-amino-4,6-diiodobenzoate
SMILESCOC(=O)c1c(N)cc(I)cc1I
InChIInChI=1S/C8H7I2NO2/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3H,11H2,1H3
InChIKeyMNQVVXJCAOZGQR-UHFFFAOYSA-N
XLogP2.26
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.96
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-amino-4,6-diiodobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4,6-diiodobenzoate?
The IUPAC name of methyl 2-amino-4,6-diiodobenzoate (CID 131028131) is methyl 2-amino-4,6-diiodobenzoate.
What is the SMILES notation for methyl 2-amino-4,6-diiodobenzoate?
The canonical SMILES for methyl 2-amino-4,6-diiodobenzoate is COC(=O)c1c(N)cc(I)cc1I.
What is the InChIKey of methyl 2-amino-4,6-diiodobenzoate?
The InChIKey is MNQVVXJCAOZGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7I2NO2/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3H,11H2,1H3.
What are the key properties of methyl 2-amino-4,6-diiodobenzoate?
methyl 2-amino-4,6-diiodobenzoate has a molecular weight of 402.96 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4,6-diiodobenzoate is sourced from PubChem (CID 131028131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).