ChemDB: Chemical Search
Download
Chemical ID: 4733823
Chemical ID:
4733823
Name [?]:
methyl 3-methyl-2-nitro-benzoate
SMILES [?]:
Cc1cccc(c1[N+](=O)[O-])C(=O)OC
InChi [?]:
InChI=1/C9H9NO4/c1-6-4-3-5-7(9(11)14-2)8(6)10(12)13/h3-5H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,4,3,5,2,6,7,11,8,12,9,10,13/E:(12,13)/CRV:10.5/rA:14nCCCCCCCN+OO-COOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s6;d11;s11;s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9NO4 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.27666 |
Area: | 351.689 |
Solvation: | -7.51558 |
Coulombic: | -30.3427 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 195.172 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.95 |
LogP (Chemaxon): | 2.01 |
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 |
---|