Back to Search
Molecule
1,3-Benzenedicarboxamide
CAS: 1740-57-4 · C8H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1740-57-4
- Molecular Formula
- C8H8N2O2
- Molecular Mass
- 164.16 g/mol
Identifiers
CAS Registry Number
1740-57-4
SMILES
N=C(O)c1cccc(C(=N)O)c1
InChI Key
QZUPTXGVPYNUIT-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)
Names and Synonyms
- 1,3-Benzenedicarboxamide Synonym
- 1,3-Benzenedicarboxamide Synonym
- m-Phthalamide Synonym
- Isophthalamide Synonym
- Isophthalic acid diamide Synonym
- m-Carbamoylbenzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.16 g/mol | CAS Common Chemistry |
| 164.164 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=CC(=C1)C(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=QZUPTXGVPYNUIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155 °C | CAS Common Chemistry |
| Name | 1,3-Benzenedicarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 88.16000000000001 Ų | RDKit |
| 88.16 Ų | RDKit | |
| LogP | 1.45334 | RDKit |
| 1.4533 | RDKit | |
| Molar Refractivity | 45.35700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 164.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 164.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2O2.
