Chemical ID: 6427123

Cc1cc(c(cc1C(=O)O)[N+](=O)[O-])C
Chemical ID:
6427123
Name [?]:
2,4-dimethyl-5-nitro-benzoic acid
SMILES [?]:
Cc1cc(c(cc1C(=O)O)[N+](=O)[O-])C
InChi [?]:
InChI=1/C9H9NO4/c1-5-3-6(2)8(10(13)14)4-7(5)9(11)12/h3-4H,1-2H3,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,14,3,6,2,4,7,5,8,11,9,10,12,13/E:(11,12)(13,14)/CRV:10.5/rA:14nCCCCCCCCOON+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s4;/rC:;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H9NO4
All Atoms:14
Heavy Atoms:14
Chiral Atoms:0
ZAP Information [?]
Total:2.1292
Area:350.601
Solvation:-6.63582
Coulombic:-38.8449
Bond Count [?]
All:14
Single:9
Double:5
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:195.172
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.07
LogP (Chemaxon):2.45

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