Chemical ID: 6478086

CC(C)(C)OC(=O)CCc1ccc(cc1)[N+](=O)[O-]
Chemical ID:
6478086
Name [?]:
tert-butyl 3-(4-nitrophenyl)propanoate
SMILES [?]:
CC(C)(C)OC(=O)CCc1ccc(cc1)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H17NO4/c1-13(2,3)18-12(15)9-6-10-4-7-11(8-5-10)14(16)17/h4-5,7-8H,6,9H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,11,15,9,12,14,8,10,13,6,2,16,7,17,18,5/E:(1,2,3)(4,5)(7,8)(16,17)/CRV:14.5/rA:18nCCCCOCOCCCCCCCCN+OO-/rB:s1;s2;s2;s2;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s13;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H17NO4
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:4.26719
Area:457.212
Solvation:-7.1631
Coulombic:-30.9096
Bond Count [?]
All:18
Single:13
Double:5
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:251.278
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.01
LogP (Chemaxon):2.89

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