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Molecule
Carbazochrome
CAS: 69-81-8 · C10H12N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 69-81-8
- Molecular Formula
- C10H12N4O3
- Molecular Mass
- 236.23 g/mol
Identifiers
CAS Registry Number
69-81-8
SMILES
CN1CC(O)C2=CC(=NNC(=N)O)C(=O)C=C21
InChI Key
XSXCZNVKFKNLPR-UHFFFAOYSA-N
InChI
InChI=1S/C10H12N4O3/c1-14-4-9(16)5-2-6(12-13-10(11)17)8(15)3-7(5)14/h2-3,9,16H,4H2,1H3,(H3,11,13,17)
Names and Synonyms
- Carbazochrome Common Name
- Hydrazinecarboxamide, 2-(1,2,3,6-tetrahydro-3-hydroxy-1-methyl-6-oxo-5H-indol-5-ylidene)- Synonym
- Adrenochrome semicarbazone Synonym
- 5,6-Indolinedione, 3-hydroxy-1-methyl-, 5-semicarbazone Synonym
- 2-(1,2,3,6-Tetrahydro-3-hydroxy-1-methyl-6-oxo-5H-indol-5-ylidene)hydrazinecarboxamide Synonym
- Adrenoxyl Synonym
- Carbazochrome Synonym
- Adrenostazin Synonym
- Adrokson Synonym
- Adroxon Synonym
- Sangostazin Synonym
- 3-Hydroxy-1-methyl-5,6-indolindione 5-semicarbazone Synonym
- Adchnon Synonym
- Cromadrenal Synonym
- Adedolon Synonym
- Adrezon Synonym
- Sangostasin Synonym
- Carbazochrom Synonym
- Cartabes Synonym
- Adrenochrome monosemicarbazone Synonym
- Cromosil Synonym
- NSC 73742 Synonym
- 2-(3-Hydroxy-1-methyl-6-oxo-2,3-dihydro-1H-indol-5(6H)-ylidene)hydrazinecarboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.23 g/mol | CAS Common Chemistry |
| 236.231 g/mol | RDKit | |
| Canonical SMILES | O=C(N)NN=C1C=C2C(=CC1=O)N(C)CC2O | CAS Common Chemistry |
| InChI | InChI=1S/C10H12N4O3/c1-14-4-9(16)5-2-6(12-13-10(11)17)8(15)3-7(5)14/h2-3,9,16H,4H2,1H3,(H3,11,13,17) | CAS Common Chemistry |
| InChI Key | InChIKey=XSXCZNVKFKNLPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212-213 °C (decomp) | CAS Common Chemistry |
| Name | Carbazochrome | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 109.01000000000002 Ų | RDKit |
| 109.01 Ų | RDKit | |
| LogP | -0.8759300000000003 | RDKit |
| -0.8759 | RDKit | |
| Molar Refractivity | 60.736000000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 236.090940244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 236.23 g/mol. Edit any field — others recompute live.
