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Molecule
N,N'-Diisopropylcarbodiimide
CAS: 693-13-0 · C7H14N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 693-13-0
- Molecular Formula
- C7H14N2
- Molecular Mass
- 126.20 g/mol
Identifiers
CAS Registry Number
693-13-0
SMILES
CC(C)N=C=NC(C)C
InChI Key
BDNKZNFMNDZQMI-UHFFFAOYSA-N
InChI
InChI=1S/C7H14N2/c1-6(2)8-5-9-7(3)4/h6-7H,1-4H3
Names and Synonyms
- N,N'-Diisopropylcarbodiimide Systematic Name
- 2-Propanamine, N,N′-methanetetraylbis- Synonym
- Carbodiimide, diisopropyl- Synonym
- N,N′-Methanetetraylbis[2-propanamine] Synonym
- N,N′-Diisopropylcarbodiimide Synonym
- Diisopropylcarbodiimide Synonym
- 1,3-Diisopropylcarbodiimide Synonym
- DIC Synonym
- DIPC Synonym
- NSC 42080 Synonym
- DIPCDI Synonym
- DIPCI Synonym
- N,N′-Diisopropylmethanediimine Synonym
- (Propan-2-yl)([[(propan-2-yl)imino]methylidene])amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.20 g/mol | CAS Common Chemistry |
| 126.20299999999999 g/mol | RDKit | |
| 126.203 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N,N%27-Diisopropylcarbodiimide | CAS Common Chemistry |
| Boiling Point | 147 °C | CAS Common Chemistry |
| Canonical SMILES | C(=NC(C)C)=NC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14N2/c1-6(2)8-5-9-7(3)4/h6-7H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BDNKZNFMNDZQMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 147 °C | CAS Common Chemistry |
| Name | Diisopropylcarbodiimide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 24.72 Ų | RDKit |
| LogP | 1.9771 | RDKit |
| Molar Refractivity | 40.135000000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 126.11569844799999 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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20
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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 = 126.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14N2.
