Back to Search
Nicaraven
CAS: 79455-30-4 | C15H16N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
79455-30-4
Molecular Formula:
C15H16N4O2
Molecular Mass:
284.32 g/mol
Names and Synonyms:
Nicaraven
3-Pyridinecarboxamide, N,N′-(1-methyl-1,2-ethanediyl)bis-
N,N′-(1-Methyl-1,2-ethanediyl)bis[3-pyridinecarboxamide]
AVS
Nicaraven
1,2-Bis(nicotinamido)propane
Antevas
Identifiers:
SMILES:
CC(CN=C(O)c1cccnc1)N=C(O)c1cccnc1
InChI:
InChI=1S/C15H16N4O2/c1-11(19-15(21)13-5-3-7-17-10-13)8-18-14(20)12-4-2-6-16-9-12/h2-7,9-11H,8H2,1H3,(H,18,20)(H,19,21)
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 | 284.32 g/mol | CAS Common Chemistry |
| 284.319 g/mol | RDKit | |
| 284.127325752 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC(NC(=O)C=1C=NC=CC1)C)C=2C=NC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H16N4O2/c1-11(19-15(21)13-5-3-7-17-10-13)8-18-14(20)12-4-2-6-16-9-12/h2-7,9-11H,8H2,1H3,(H,18,20)(H,19,21) | CAS Common Chemistry |
| InChI Key | InChIKey=KTXBOOWDLPUROC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Nicaraven | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 90.96000000000001 Ų | RDKit |
| LogP | 2.1745 | RDKit |
| Molar Refractivity | 81.13460000000005 | RDKit |
