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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
Names and Synonyms:
Iniparib
Benzamide, 4-iodo-3-nitro-
4-Iodo-3-nitrobenzamide
Iniparib
BSI 201
SML 0623
SAR240550
Identifiers:
SMILES:
N=C(O)c1ccc(I)c([N+](=O)[O-])c1
InChI:
InChI=1S/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.03 g/mol | CAS Common Chemistry |
| 292.032 g/mol | RDKit | |
| 291.93449002 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 |
| Molar Refractivity | 55.2709 | RDKit |
