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Chemical ID: 4120513
Chemical ID:
4120513
Name [?]:
2-bromo-1-methoxy-4-nitro-benzene
SMILES [?]:
COc1ccc(cc1Br)[N+](=O)[O-]
InChi [?]:
InChI=1/C7H6BrNO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3
InChi Info:
AuxInfo=1/0/N:1,5,4,7,6,8,3,9,10,11,12,2/E:(10,11)/CRV:9.5/rA:12nCOCCCCCCBrN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;d10;s10;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H6BrNO3 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.636808 |
Area: | 334.454 |
Solvation: | -7.72454 |
Coulombic: | -17.6199 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 232.031 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.5 |
LogP (Chemaxon): | 2.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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