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N4-Benzoylcytosine
CAS: 26661-13-2 | C11H9N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
26661-13-2
Molecular Formula:
C11H9N3O2
Molecular Mass:
215.21 g/mol
Names and Synonyms:
N4-Benzoylcytosine
Benzamide, N-(2,3-dihydro-2-oxo-4-pyrimidinyl)-
Benzamide, N-(1,2-dihydro-2-oxo-4-pyrimidinyl)-
Cytosine, N-benzoyl-
N-(2,3-Dihydro-2-oxo-4-pyrimidinyl)benzamide
2(1H)-Pyrimidinone, 4-(benzoylamino)-
N-Benzoylcytosine
2-Hydroxy-4-benzamidopyrimidine
N4-Benzoylcytosine
NSC 211617
4-n-Benzoylcytosine
Identifiers:
SMILES:
O=C(N=c1ccnc(O)[nH]1)c1ccccc1
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)
Key Properties
Melting Point
>350 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.21 g/mol | CAS Common Chemistry |
| 215.212 g/mol | RDKit | |
| 215.069476528 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 |
| LogP | 0.8563999999999998 | RDKit |
| Molar Refractivity | 56.58800000000002 | RDKit |
