Chemical ID: 7197358

Cc1c(c(n(n1)COc2ccc(cc2)Br)C)[N+](=O)[O-]
Chemical ID:
7197358
Name [?]:
1-[(4-bromophenoxy)methyl]-3,5-dimethyl-4-nitro-pyrazole
SMILES [?]:
Cc1c(c(n(n1)COc2ccc(cc2)Br)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H12BrN3O3/c1-8-12(16(17)18)9(2)15(14-8)7-19-11-5-3-10(13)4-6-11/h3-6H,7H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,11,13,10,14,7,2,4,12,9,3,15,6,5,17,18,19,8/E:(3,4)(5,6)(17,18)/CRV:16.5/rA:19nCCCCNNCOCCCCCCBrCN+OO-/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s12;s4;s3;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H12BrN3O3
All Atoms:31
Heavy Atoms:19
Chiral Atoms:0
ZAP Information [?]
Total:4.52025
Area:470.808
Solvation:-7.24996
Coulombic:-26.1148
Bond Count [?]
All:20
Single:14
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:326.146
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:3.73
LogP (Chemaxon):3.23

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Descriptor Annotations

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