Chemical ID: 6299591

c1cc(oc1Cn2cc(c(n2)[N+](=O)[O-])Br)C=O
Chemical ID:
6299591
Name [?]:
5-[(4-bromo-3-nitro-pyrazol-1-yl)methyl]furan-2-carbaldehyde
SMILES [?]:
c1cc(oc1Cn2cc(c(n2)[N+](=O)[O-])Br)C=O
InChi [?]:
InChI=1/C9H6BrN3O4/c10-8-4-12(11-9(8)13(15)16)3-6-1-2-7(5-14)17-6/h1-2,4-5H,3H2
InChi Info:
AuxInfo=1/0/N:1,2,6,8,16,5,3,9,10,15,11,7,12,17,13,14,4/E:(15,16)/CRV:13.5/rA:17nCCCOCCNCCCNN+OO-BrCO/rB:s1;d2;s3;d1s4;s5;s6;s7;d8;s9;s7d10;s10;d12;s12;s9;s3;d16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H6BrN3O4
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:0.970746
Area:426.299
Solvation:-9.68674
Coulombic:-33.068
Bond Count [?]
All:18
Single:12
Double:6
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:300.066
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:1.52
LogP (Chemaxon):1.93

Name Annotations

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Descriptor Annotations

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