Chemical ID: 6639175

c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCCO
Chemical ID:
6639175
Name [?]:
N-(2-hydroxyethyl)-3,5-dinitro-benzamide
SMILES [?]:
c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)NCCO
InChi [?]:
InChI=1/C9H9N3O6/c13-2-1-10-9(14)6-3-7(11(15)16)5-8(4-6)12(17)18/h3-5,13H,1-2H2,(H,10,14)
InChi Info:
AuxInfo=1/1/N:16,17,1,3,5,2,6,4,13,15,7,10,18,14,8,9,11,12/E:(3,4)(7,8)(11,12)(15,16,17,18)/CRV:11.5,12.5/rA:18nCCCCCCN+OO-N+OO-CONCCO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s10;s2;d13;s13;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H9N3O6
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:-4.2885
Area:446.196
Solvation:-15.4434
Coulombic:-53.4873
Bond Count [?]
All:18
Single:12
Double:6
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:255.184
H-Bond Donors:2
H-Bond Acceptors:9
XLogP:0.26
LogP (Chemaxon):0.41

Name Annotations

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Descriptor Annotations

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