Chemical ID: 4517674

c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])Cl
Chemical ID:
4517674
Name [?]:
1-chloro-2,4-dinitro-benzene
SMILES [?]:
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
InChi Info:
AuxInfo=1/0/N:1,2,5,6,3,4,13,7,10,8,9,11,12/E:(10,11)(12,13)/CRV:8.5,9.5/rA:13nCCCCCCN+OO-N+OO-Cl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s10;s3;/rC:;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C6H3ClN2O4
All Atoms:13
Heavy Atoms:13
Chiral Atoms:0
ZAP Information [?]
Total:-5.10132
Area:343.612
Solvation:-13.6916
Coulombic:-16.5786
Bond Count [?]
All:13
Single:8
Double:5
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:202.552
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:2.18
LogP (Chemaxon):2.47

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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