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Chemical ID: 4784002
Chemical ID:
4784002
Name [?]:
4-diethylamino-3-nitro-benzonitrile
SMILES [?]:
CCN(CC)c1ccc(cc1[N+](=O)[O-])C#N
InChi [?]:
InChI=1/C11H13N3O2/c1-3-13(4-2)10-6-5-9(8-12)7-11(10)14(15)16/h5-7H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,8,7,10,15,9,6,11,16,3,12,13,14/E:(1,2)(3,4)(15,16)/CRV:14.5/rA:16nCCNCCCCCCCCN+OO-CN/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s11;d12;s12;s9;t15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H13N3O2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 1.62943 |
Area: | 401.174 |
Solvation: | -8.39993 |
Coulombic: | -19.1195 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 219.24 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.57 |
LogP (Chemaxon): | 2.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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