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Chemical ID: 6523958
Chemical ID:
6523958
Name [?]:
4-cyclopropylamino-3-nitro-benzonitrile
SMILES [?]:
c1cc(c(cc1C#N)[N+](=O)[O-])NC2CC2
InChi [?]:
InChI=1/C10H9N3O2/c11-6-7-1-4-9(12-8-2-3-8)10(5-7)13(14)15/h1,4-5,8,12H,2-3H2
InChi Info:
AuxInfo=1/0/N:1,14,15,2,5,7,6,13,3,4,8,12,9,10,11/E:(2,3)(14,15)/CRV:13.5/rA:15nCCCCCCCNN+OO-NCCC/rB:s1;d2;s3;d4;d1s5;s6;t7;s4;d9;s9;s3;s12;s13;s13s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9N3O2 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.85318 |
Area: | 388.236 |
Solvation: | -6.85273 |
Coulombic: | -26.728 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 203.197 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.35 |
LogP (Chemaxon): | 2.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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