Chemical ID: 4120513

COc1ccc(cc1Br)[N+](=O)[O-]
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

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Descriptor Annotations

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