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Molecule
4,4′-Dinitrocarbanilide
CAS: 587-90-6 · C13H10N4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 587-90-6
- Molecular Formula
- C13H10N4O5
- Molecular Mass
- 302.25 g/mol
Identifiers
CAS Registry Number
587-90-6
SMILES
O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1
InChI Key
JEZZOKXIXNSKQD-UHFFFAOYSA-N
InChI
InChI=1S/C13H10N4O5/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22/h1-8H,(H2,14,15,18)
Names and Synonyms
- 4,4′-Dinitrocarbanilide Systematic Name
- Urea, N,N′-bis(4-nitrophenyl)- Synonym
- Carbanilide, 4,4′-dinitro- Synonym
- N,N′-Bis(4-nitrophenyl)urea Synonym
- 4,4′-Dinitrocarbanilide Synonym
- 4,4′-Dinitrodiphenylurea Synonym
- N,N′-Di(p-nitrophenyl)urea Synonym
- DNC Synonym
- N,N′-Bis(p-nitrophenyl)urea Synonym
- NSC 101086 Synonym
- 1,3-Bis(4-nitrophenyl)urea Synonym
- 1,3-Di(4-nitrophenyl)urea Synonym
- 1,3-Bis(p-nitrophenyl)urea Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.25 g/mol | CAS Common Chemistry |
| 302.24600000000004 g/mol | RDKit | |
| 302.246 g/mol | RDKit | |
| Canonical SMILES | 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/c18-13(14-9-1-5-11(6-2-9)16(19)20)15-10-3-7-12(8-4-10)17(21)22/h1-8H,(H2,14,15,18) | CAS Common Chemistry |
| InChI Key | InChIKey=JEZZOKXIXNSKQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 312 °C (decomp) | CAS Common Chemistry |
| Name | 4,4′-Dinitrocarbanilide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 127.41 Ų | RDKit |
| 117.73 Ų | chempirical lib | |
| LogP | 3.147000000000001 | RDKit |
| 3.147 | RDKit | |
| Molar Refractivity | 78.83420000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 302.06511942 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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20
0 ppm
| 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 = 302.25 g/mol. Edit any field — others recompute live.
