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Molecule
N1,N1-Dimethyl-1,4-Benzenediamine Ethanedioate (2:1)
CAS: 62778-12-5 · C10H14N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 62778-12-5
- Molecular Formula
- C10H14N2O4
- Molecular Mass
- 226.23 g/mol
Identifiers
CAS Registry Number
62778-12-5
SMILES
CN(C)c1ccc(N)cc1.O=C(O)C(=O)O
InChI Key
KBIWNQVZKHSHTI-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2.C2H2O4/c1-10(2)8-5-3-7(9)4-6-8;3-1(4)2(5)6/h3-6H,9H2,1-2H3;(H,3,4)(H,5,6)
Names and Synonyms
- N1,N1-Dimethyl-1,4-Benzenediamine Ethanedioate (2:1) Synonym
- 1,4-Benzenediamine, N1,N1-dimethyl-, ethanedioate (2:1) Synonym
- 1,4-Benzenediamine, N,N-dimethyl-, ethanedioate (2:1) Synonym
- N1,N1-Dimethyl-1,4-benzenediamine ethanedioate (2:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.23 g/mol | CAS Common Chemistry |
| 226.23199999999997 g/mol | RDKit | |
| 226.232 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=O)O.NC1=CC=C(C=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2.C2H2O4/c1-10(2)8-5-3-7(9)4-6-8;3-1(4)2(5)6/h3-6H,9H2,1-2H3;(H,3,4)(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=KBIWNQVZKHSHTI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N1,N1-Dimethyl-1,4-benzenediamine ethanedioate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.86 Ų | RDKit |
| 103.63 Ų | chempirical lib | |
| LogP | 0.49039999999999967 | RDKit |
| 0.4904 | RDKit | |
| Molar Refractivity | 60.45300000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 226.095356928 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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.
External Resources
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MW = 226.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14N2O4.
