Chemical ID: 4733823

Cc1cccc(c1[N+](=O)[O-])C(=O)OC
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue