Chemical ID: 5421486

CN(c1ccccc1)c2ccc(cc2[N+](=O)[O-])C=C(C#N)C(=O)OC
Chemical ID:
5421486
Name [?]:
methyl 2-cyano-3-[4-(methyl-phenyl-amino)-3-nitro-phenyl]-prop-2-enoate
SMILES [?]:
CN(c1ccccc1)c2ccc(cc2[N+](=O)[O-])C=C(C#N)C(=O)OC
InChi [?]:
InChI=1/C18H15N3O4/c1-20(15-6-4-3-5-7-15)16-9-8-13(11-17(16)21(23)24)10-14(12-19)18(22)25-2/h3-11H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,6,5,7,4,8,11,10,18,13,20,12,19,3,9,14,22,21,2,15,23,16,17,24/E:(4,5)(6,7)(23,24)/CRV:21.5/rA:25nCNCCCCCCCCCCCCN+OO-CCCNCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s2;s9;d10;s11;d12;d9s13;s14;d15;s15;s12;w18;s19;t20;s19;d22;s22;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H15N3O4
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:5.13991
Area:544.713
Solvation:-8.47791
Coulombic:-40.8005
Bond Count [?]
All:26
Single:16
Double:9
Rotors:6
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:337.33
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:3.99
LogP (Chemaxon):3.48

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Descriptor Annotations

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