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Molecule
4-Amino-N-[4-(Aminocarbonyl)Phenyl]Benzamide
CAS: 74441-06-8 · C14H13N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74441-06-8
- Molecular Formula
- C14H13N3O2
- Molecular Mass
- 255.28 g/mol
Identifiers
CAS Registry Number
74441-06-8
SMILES
NC(=O)c1ccc(N=C(O)c2ccc(N)cc2)cc1
InChI Key
FSPYMSUDIVFOHY-UHFFFAOYSA-N
InChI
InChI=1S/C14H13N3O2/c15-11-5-1-10(2-6-11)14(19)17-12-7-3-9(4-8-12)13(16)18/h1-8H,15H2,(H2,16,18)(H,17,19)
Names and Synonyms
- 4-Amino-N-[4-(Aminocarbonyl)Phenyl]Benzamide Systematic Name
- Benzamide, 4-amino-N-[4-(aminocarbonyl)phenyl]- Synonym
- 4-Amino-N-[4-(aminocarbonyl)phenyl]benzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.28 g/mol | CAS Common Chemistry |
| 255.27700000000002 g/mol | RDKit | |
| 255.277 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C1=CC=C(C=C1)NC(=O)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H13N3O2/c15-11-5-1-10(2-6-11)14(19)17-12-7-3-9(4-8-12)13(16)18/h1-8H,15H2,(H2,16,18)(H,17,19) | CAS Common Chemistry |
| InChI Key | InChIKey=FSPYMSUDIVFOHY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-N-[4-(aminocarbonyl)phenyl]benzamide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 101.7 Ų | RDKit |
| LogP | 2.004 | RDKit |
| Molar Refractivity | 74.64010000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 255.100776656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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.
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MW = 255.28 g/mol. Edit any field — others recompute live.
