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Chemical ID: 5193975
Chemical ID:
5193975
Name [?]:
2-(3-bromopropoxy)-1-chloro-4-nitro-benzene
SMILES [?]:
c1cc(c(cc1[N+](=O)[O-])OCCCBr)Cl
InChi [?]:
InChI=1/C9H9BrClNO3/c10-4-1-5-15-9-6-7(12(13)14)2-3-8(9)11/h2-3,6H,1,4-5H2
InChi Info:
AuxInfo=1/0/N:12,1,2,13,11,5,6,3,4,14,15,7,8,9,10/E:(13,14)/CRV:12.5/rA:15nCCCCCCN+OO-OCCCBrCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H9BrClNO3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.63446 |
Area: | 427.95 |
Solvation: | -8.06428 |
Coulombic: | -18.069 |
Bond Count [?]
All: | 15 |
Single: | 11 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 294.529 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.79 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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