Chemical ID: 6495697

CC1=C(C(=O)N(C(=O)C1=CNc2ccccc2[N+](=O)[O-])C)C#N
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

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