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Molecule
Nicaraven
CAS: 79455-30-4 · C15H16N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 79455-30-4
- Molecular Formula
- C15H16N4O2
- Molecular Mass
- 284.32 g/mol
Identifiers
CAS Registry Number
79455-30-4
SMILES
CC(CN=C(O)c1cccnc1)N=C(O)c1cccnc1
InChI Key
KTXBOOWDLPUROC-UHFFFAOYSA-N
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)
Names and Synonyms
- Nicaraven Common Name
- 3-Pyridinecarboxamide, N,N′-(1-methyl-1,2-ethanediyl)bis- Synonym
- N,N′-(1-Methyl-1,2-ethanediyl)bis[3-pyridinecarboxamide] Synonym
- AVS Synonym
- Nicaraven Synonym
- 1,2-Bis(nicotinamido)propane Synonym
- Antevas Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.32 g/mol | CAS Common Chemistry |
| 284.319 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 |
| 90.96 Ų | RDKit | |
| 89.9 Ų | chempirical lib | |
| LogP | 2.1745 | RDKit |
| Molar Refractivity | 81.13460000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 284.127325752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 284.32 g/mol. Edit any field — others recompute live.
