ChemDB: Chemical Search
Download
Chemical ID: 5836978
Chemical ID:
5836978
Name [?]:
methyl 2-cyano-3-(3-nitrophenyl)-prop-2-enoate
SMILES [?]:
COC(=O)C(=Cc1cccc(c1)[N+](=O)[O-])C#N
InChi [?]:
InChI=1/C11H8N2O4/c1-17-11(14)9(7-12)5-8-3-2-4-10(6-8)13(15)16/h2-6H,1H3
InChi Info:
AuxInfo=1/0/N:1,9,8,10,6,12,16,7,5,11,3,17,13,4,14,15,2/E:(15,16)/CRV:13.5/rA:17nCOCOCCCCCCCCN+OO-CN/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s11;d13;s13;s5;t16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H8N2O4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.89177 |
Area: | 418.603 |
Solvation: | -7.5733 |
Coulombic: | -34.7654 |
Bond Count [?]
All: | 17 |
Single: | 10 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 232.192 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 2.22 |
LogP (Chemaxon): | 1.98 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|