Chemical ID: 6382072

COc1cc(ccc1OCc2ccc(cc2)[N+](=O)[O-])C=C(C#N)C(=O)OC
Chemical ID:
6382072
Name [?]:
methyl 2-cyano-3-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-prop-2-enoate
SMILES [?]:
COc1cc(ccc1OCc2ccc(cc2)[N+](=O)[O-])C=C(C#N)C(=O)OC
InChi [?]:
InChI=1/C19H16N2O6/c1-25-18-10-14(9-15(11-20)19(22)26-2)5-8-17(18)27-12-13-3-6-16(7-4-13)21(23)24/h3-10H,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,12,16,6,13,15,7,20,4,22,10,11,5,21,14,8,3,24,23,17,25,18,19,2,26,9/E:(3,4)(6,7)(23,24)/CRV:21.5/rA:27nCOCCCCCCOCCCCCCCN+OO-CCCNCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;d17;s17;s5;w20;s21;t22;s21;d24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H16N2O6
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:4.0825
Area:609.656
Solvation:-11.1589
Coulombic:-49.5501
Bond Count [?]
All:28
Single:18
Double:9
Rotors:8
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:368.34
H-Bond Donors:0
H-Bond Acceptors:8
XLogP:3.49
LogP (Chemaxon):3.26

Name Annotations

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Descriptor Annotations

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