Chemical ID: 4272892

c1cc(cc(c1)[N+](=O)[O-])C2c3c([nH]cn3)CCN2
Chemical ID:
4272892
Name [?]:
2-(3-nitrophenyl)-3,7,9-triazabicyclo[4.3.0]nona-8,10-diene
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C2c3c([nH]cn3)CCN2
InChi [?]:
InChI=1/C12H12N4O2/c17-16(18)9-3-1-2-8(6-9)11-12-10(4-5-13-11)14-7-15-12/h1-3,6-7,11,13H,4-5H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:1,2,6,16,17,4,14,3,5,12,10,11,18,13,15,7,8,9/E:(17,18)/CRV:16.5/rA:18cCCCCCCN+OO-CCCNCNCCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;d11;s12;s13;s11d14;s12;s16;s10s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H12N4O2
All Atoms:18
Heavy Atoms:18
Chiral Atoms:1
ZAP Information [?]
Total:3.2333
Area:412.559
Solvation:-7.08068
Coulombic:-36.5955
Bond Count [?]
All:20
Single:14
Double:6
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:244.249
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:1.0
LogP (Chemaxon):0.9

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Descriptor Annotations

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