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Molecule
Nicarbazin
CAS: 330-95-0 · C19H18N6O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 330-95-0
- Molecular Formula
- C19H18N6O6
- Molecular Mass
- 426.39 g/mol
Identifiers
CAS Registry Number
330-95-0
SMILES
Cc1cc(C)nc(O)n1.O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1
InChI Key
UKHWDRMMMYWSFL-UHFFFAOYSA-N
InChI
InChI=1S/C13H10N4O5.C6H8N2O/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22;1-4-3-5(2)8-6(9)7-4/h1-8H,(H2,14,15,18);3H,1-2H3,(H,7,8,9)
Names and Synonyms
- Nicarbazin Common Name
- Urea, N,N′-bis(4-nitrophenyl)-, compd. with 4,6-dimethyl-2(1H)-pyrimidinone (1:1) Synonym
- Carbanilide, 4,4′-dinitro-, compd. with 4,6-dimethyl-2-pyrimidinol (1:1) Synonym
- Carbanilide, 4,4′-dinitro-, compd. with 4,6-dimethyl-2-pyrimidinol Synonym
- 2-Pyrimidinol, 4,6-dimethyl-, compd. with 4,4′-dinitrocarbanilide (1:1) Synonym
- 2-Pyrimidinol, 4,6-dimethyl-, compd. with 4,4′-dinitrocarbanilide Synonym
- Nicarbazin Synonym
- Nicoxin Synonym
- Nicarbazine Synonym
- Nicarb Synonym
- MK 75 Synonym
- Nicrazin Synonym
- Nicrazine Synonym
- NSC 7171 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.39 g/mol | CAS Common Chemistry |
| 426.3890000000001 g/mol | RDKit | |
| 426.389 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nicarbazin | CAS Common Chemistry |
| Canonical SMILES | O=C1N=C(C=C(N1)C)C.O=C(NC1=CC=C(C=C1)N(=O)=O)NC2=CC=C(C=C2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C13H10N4O5.C6H8N2O/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22;1-4-3-5(2)8-6(9)7-4/h1-8H,(H2,14,15,18);3H,1-2H3,(H,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=UKHWDRMMMYWSFL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 265-267 °C | CAS Common Chemistry |
| Name | Nicarbazin | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 173.42 Ų | RDKit |
| 162.68 Ų | chempirical lib | |
| LogP | 3.9460400000000018 | RDKit |
| 3.946 | RDKit | |
| Molar Refractivity | 112.00500000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1053 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 426.128782296 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 426.39 g/mol. Edit any field — others recompute live.
