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Molecule
Dmdnb
CAS: 3964-18-9 · C6H12N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3964-18-9
- Molecular Formula
- C6H12N2O4
- Molecular Mass
- 176.17 g/mol
Identifiers
CAS Registry Number
3964-18-9
SMILES
CC(C)([N+](=O)[O-])C(C)(C)[N+](=O)[O-]
InChI Key
DWCLXOREGBLXTD-UHFFFAOYSA-N
InChI
InChI=1S/C6H12N2O4/c1-5(2,7(9)10)6(3,4)8(11)12/h1-4H3
Names and Synonyms
- Dmdnb Synonym
- Butane, 2,3-dimethyl-2,3-dinitro- Synonym
- 2,3-Dimethyl-2,3-dinitrobutane Synonym
- 2,3-Dinitro-2,3-dimethylbutane Synonym
- NSC 1156 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.17 g/mol | CAS Common Chemistry |
| 176.17199999999997 g/mol | RDKit | |
| 176.172 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/DMDNB | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C(C)(C)C(N(=O)=O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2O4/c1-5(2,7(9)10)6(3,4)8(11)12/h1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DWCLXOREGBLXTD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208.4-209 °C | CAS Common Chemistry |
| Name | 2,3-Dimethyl-2,3-dinitrobutane | CAS Common Chemistry |
| DMDNB | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 1.097 | RDKit |
| Molar Refractivity | 42.14680000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 176.079706864 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 |
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200 ppm
180
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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.
External Resources
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MW = 176.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12N2O4.
