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Molecule
Nevirapine
CAS: 129618-40-2 · C15H14N4O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 129618-40-2
- Molecular Formula
- C15H14N4O
- Molecular Mass
- 266.30 g/mol
Identifiers
CAS Registry Number
129618-40-2
SMILES
Cc1ccnc2c1N=C(O)c1cccnc1N2C1CC1
InChI Key
NQDJXKOVJZTUJA-UHFFFAOYSA-N
InChI
InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)
Names and Synonyms
- Nevirapine Synonym
- 6H-Dipyrido[3,2-b:2′,3′-e][1,4]diazepin-6-one, 11-cyclopropyl-5,11-dihydro-4-methyl- Synonym
- 11-Cyclopropyl-5,11-dihydro-4-methyl-6H-dipyrido[3,2-b:2′,3′-e][1,4]diazepin-6-one Synonym
- BI-RG 587 Synonym
- Nevirapine Synonym
- Nevarapine Synonym
- Viramune Synonym
- NSC 641530 Synonym
- NVP Synonym
- 11-Cyclopropyl-4-methylDipyrido[3,2-b:2′,3′-e][1,4]diazepin-6-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.30 g/mol | CAS Common Chemistry |
| 266.30400000000003 g/mol | RDKit | |
| 266.304 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C(=NC=CC2C)N(C3=NC=CC=C13)C4CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20) | CAS Common Chemistry |
| InChI Key | InChIKey=NQDJXKOVJZTUJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 247-249 °C | CAS Common Chemistry |
| Name | Nevirapine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.61000000000001 Ų | RDKit |
| 61.61 Ų | RDKit | |
| 60.32 Ų | chempirical lib | |
| LogP | 3.0352200000000007 | RDKit |
| 3.0352 | RDKit | |
| Molar Refractivity | 77.19780000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2667 | RDKit |
| 0.27 | chempirical lib | |
| Exact Mass | 266.116761068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 266.30 g/mol. Edit any field — others recompute live.
