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Molecule
Icilin
CAS: 36945-98-9 · C16H13N3O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 36945-98-9
- Molecular Formula
- C16H13N3O4
- Molecular Mass
- 311.30 g/mol
Identifiers
CAS Registry Number
36945-98-9
SMILES
O=[N+]([O-])c1cccc(C2=CCN(c3ccccc3O)C(O)=N2)c1
InChI Key
RCEFMOGVOYEGJN-UHFFFAOYSA-N
InChI
InChI=1S/C16H13N3O4/c20-15-7-2-1-6-14(15)18-9-8-13(17-16(18)21)11-4-3-5-12(10-11)19(22)23/h1-8,10,20H,9H2,(H,17,21)
Names and Synonyms
- Icilin Common Name
- 2(1H)-Pyrimidinone, 3,6-dihydro-1-(2-hydroxyphenyl)-4-(3-nitrophenyl)- Synonym
- 3,6-Dihydro-1-(2-hydroxyphenyl)-4-(3-nitrophenyl)-2(1H)-pyrimidinone Synonym
- AG 3-5 Synonym
- Icilin Synonym
- 1-(2-Hydroxyphenyl)-4-(3-nitrophenyl)-1,2,3,6-tetrahydropyrimidin-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.30 g/mol | CAS Common Chemistry |
| 311.297 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Icilin | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=CCN1C=2C=CC=CC2O)C=3C=CC=C(C3)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C16H13N3O4/c20-15-7-2-1-6-14(15)18-9-8-13(17-16(18)21)11-4-3-5-12(10-11)19(22)23/h1-8,10,20H,9H2,(H,17,21) | CAS Common Chemistry |
| InChI Key | InChIKey=RCEFMOGVOYEGJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Icilin | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 99.2 Ų | RDKit |
| 94.13 Ų | chempirical lib | |
| LogP | 3.075500000000001 | RDKit |
| 3.0755 | RDKit | |
| Molar Refractivity | 86.59000000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 311.09060589600006 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 |
|---|
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 = 311.30 g/mol. Edit any field — others recompute live.
