(3-oxo-1H-2-benzofuran-1-yl) methyliodanuidylformate

C10H8IO4- — CID 149298623

IUPAC(3-oxo-1H-2-benzofuran-1-yl) methyliodanuidylformate
SMILESC[I-]C(=O)OC1OC(=O)c2ccccc21
InChIInChI=1S/C10H8IO4/c1-11-10(13)15-9-7-5-3-2-4-6(7)8(12)14-9/h2-5,9H,1H3/q-1
InChIKeyVTNCFRHFVQOFIJ-UHFFFAOYSA-N
MW319.07 g/mol
LogP-1.29
Rot. Bonds2

About (3-oxo-1H-2-benzofuran-1-yl) methyliodanuidylformate

(3-oxo-1H-2-benzofuran-1-yl) methyliodanuidylformate (PubChem CID 149298623) has the molecular formula C10H8IO4- and a molecular weight of 319.07 g/mol. Its IUPAC name is (3-oxo-1H-2-benzofuran-1-yl) methyliodanuidylformate.

Molecular Properties

Compound Name(3-oxo-1H-2-benzofuran-1-yl) methyliodanuidylformate
PubChem CID149298623
Molecular FormulaC10H8IO4-
Molecular Weight319.07 g/mol
Exact Mass318.95
IUPAC Name(3-oxo-1H-2-benzofuran-1-yl) methyliodanuidylformate
SMILESC[I-]C(=O)OC1OC(=O)c2ccccc21
InChIInChI=1S/C10H8IO4/c1-11-10(13)15-9-7-5-3-2-4-6(7)8(12)14-9/h2-5,9H,1H3/q-1
InChIKeyVTNCFRHFVQOFIJ-UHFFFAOYSA-N
XLogP-1.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.07
LogP ≤ 5-1.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-oxo-1H-2-benzofuran-1-yl) methyliodanuidylformate 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 (3-oxo-1H-2-benzofuran-1-yl) methyliodanuidylformate?
The IUPAC name of (3-oxo-1H-2-benzofuran-1-yl) methyliodanuidylformate (CID 149298623) is (3-oxo-1H-2-benzofuran-1-yl) methyliodanuidylformate.
What is the SMILES notation for (3-oxo-1H-2-benzofuran-1-yl) methyliodanuidylformate?
The canonical SMILES for (3-oxo-1H-2-benzofuran-1-yl) methyliodanuidylformate is C[I-]C(=O)OC1OC(=O)c2ccccc21.
What is the InChIKey of (3-oxo-1H-2-benzofuran-1-yl) methyliodanuidylformate?
The InChIKey is VTNCFRHFVQOFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8IO4/c1-11-10(13)15-9-7-5-3-2-4-6(7)8(12)14-9/h2-5,9H,1H3/q-1.
What are the key properties of (3-oxo-1H-2-benzofuran-1-yl) methyliodanuidylformate?
(3-oxo-1H-2-benzofuran-1-yl) methyliodanuidylformate has a molecular weight of 319.07 g/mol, XLogP of -1.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1H-2-benzofuran-1-yl) methyliodanuidylformate is sourced from PubChem (CID 149298623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).