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Molecule
Iniparib
CAS: 160003-66-7 · C7H5IN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 160003-66-7
- Molecular Formula
- C7H5IN2O3
- Molecular Mass
- 292.03 g/mol
Identifiers
CAS Registry Number
160003-66-7
SMILES
N=C(O)c1ccc(I)c([N+](=O)[O-])c1
InChI Key
MDOJTZQKHMAPBK-UHFFFAOYSA-N
InChI
InChI=1S/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)
Names and Synonyms
- Iniparib Synonym
- Benzamide, 4-iodo-3-nitro- Synonym
- 4-Iodo-3-nitrobenzamide Synonym
- Iniparib Synonym
- BSI 201 Synonym
- SML 0623 Synonym
- SAR240550 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.03 g/mol | CAS Common Chemistry |
| 292.032 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=C(I)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=MDOJTZQKHMAPBK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Iniparib | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 87.22 Ų | RDKit |
| LogP | 2.08277 | RDKit |
| 2.0828 | RDKit | |
| Molar Refractivity | 55.2709 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 291.93449002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 292.03 g/mol. Edit any field — others recompute live.
