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Chemical ID: 6523959
Chemical ID:
6523959
Name [?]:
3-nitro-4-(norbornan-2-ylmethylamino)benzonitrile
SMILES [?]:
c1cc(c(cc1C#N)[N+](=O)[O-])NCC2CC3CCC2C3
InChi [?]:
InChI=1/C15H17N3O2/c16-8-11-2-4-14(15(7-11)18(19)20)17-9-13-6-10-1-3-12(13)5-10/h2,4,7,10,12-13,17H,1,3,5-6,9H2
InChi Info:
AuxInfo=1/0/N:17,1,18,2,20,15,5,7,13,16,6,19,14,3,4,8,12,9,10,11/E:(19,20)/CRV:18.5/rA:20cCCCCCCCNN+OO-NCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s6;t7;s4;d9;s9;s3;s12;s13;s14;s15;s16;s17;s14s18;s16s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17N3O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 5.08525 |
Area: | 470.614 |
Solvation: | -6.6801 |
Coulombic: | -28.1984 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 271.315 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.36 |
LogP (Chemaxon): | 3.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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