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Molecule
N4-Benzoylcytosine
CAS: 26661-13-2 · C11H9N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26661-13-2
- Molecular Formula
- C11H9N3O2
- Molecular Mass
- 215.21 g/mol
Identifiers
CAS Registry Number
26661-13-2
SMILES
O=C(N=c1ccnc(O)[nH]1)c1ccccc1
InChI Key
XBDUZBHKKUFFRH-UHFFFAOYSA-N
InChI
InChI=1S/C11H9N3O2/c15-10(8-4-2-1-3-5-8)13-9-6-7-12-11(16)14-9/h1-7H,(H2,12,13,14,15,16)
Names and Synonyms
- N4-Benzoylcytosine Synonym
- Benzamide, N-(2,3-dihydro-2-oxo-4-pyrimidinyl)- Synonym
- Benzamide, N-(1,2-dihydro-2-oxo-4-pyrimidinyl)- Synonym
- Cytosine, N-benzoyl- Synonym
- N-(2,3-Dihydro-2-oxo-4-pyrimidinyl)benzamide Synonym
- 2(1H)-Pyrimidinone, 4-(benzoylamino)- Synonym
- N-Benzoylcytosine Synonym
- 2-Hydroxy-4-benzamidopyrimidine Synonym
- N4-Benzoylcytosine Synonym
- NSC 211617 Synonym
- 4-n-Benzoylcytosine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.21 g/mol | CAS Common Chemistry |
| 215.212 g/mol | RDKit | |
| Canonical SMILES | O=C1N=CC=C(N1)NC(=O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H9N3O2/c15-10(8-4-2-1-3-5-8)13-9-6-7-12-11(16)14-9/h1-7H,(H2,12,13,14,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=XBDUZBHKKUFFRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >350 °C | CAS Common Chemistry |
| Name | N4-Benzoylcytosine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 78.34 Ų | RDKit |
| 74.02 Ų | chempirical lib | |
| LogP | 0.8563999999999998 | RDKit |
| 0.8564 | RDKit | |
| Molar Refractivity | 56.58800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 215.069476528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 215.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H9N3O2.
