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Chemical ID: 6495697
Chemical ID:
6495697
Name [?]:
1,4-dimethyl-5-[(2-nitrophenyl)aminomethylene]-2,6-dioxo-pyridine-3-carbonitrile
SMILES [?]:
CC1=C(C(=O)N(C(=O)C1=CNc2ccccc2[N+](=O)[O-])C)C#N
InChi [?]:
InChI=1/C15H12N4O4/c1-9-10(7-16)14(20)18(2)15(21)11(9)8-17-12-5-3-4-6-13(12)19(22)23/h3-6,8,17H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,14,15,13,16,22,10,2,3,9,12,17,4,7,23,11,6,18,5,8,19,20/E:(22,23)/CRV:19.5/rA:23nCCCCONCOCCNCCCCCCN+OO-CCN/rB:s1;d2;s3;d4;s4;s6;d7;s2s7;w9;s10;s11;s12;d13;s14;d15;d12s16;s17;d18;s18;s6;s3;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12N4O4 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.28058 |
Area: | 483.3 |
Solvation: | -6.80193 |
Coulombic: | -54.2775 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 312.28 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 1.59 |
LogP (Chemaxon): | 1.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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