Chemical ID: 5836978

COC(=O)C(=Cc1cccc(c1)[N+](=O)[O-])C#N
Chemical ID:
5836978
Name [?]:
methyl 2-cyano-3-(3-nitrophenyl)-prop-2-enoate
SMILES [?]:
COC(=O)C(=Cc1cccc(c1)[N+](=O)[O-])C#N
InChi [?]:
InChI=1/C11H8N2O4/c1-17-11(14)9(7-12)5-8-3-2-4-10(6-8)13(15)16/h2-6H,1H3
InChi Info:
AuxInfo=1/0/N:1,9,8,10,6,12,16,7,5,11,3,17,13,4,14,15,2/E:(15,16)/CRV:13.5/rA:17nCOCOCCCCCCCCN+OO-CN/rB:s1;s2;d3;s3;w5;s6;s7;d8;s9;d10;d7s11;s11;d13;s13;s5;t16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H8N2O4
All Atoms:17
Heavy Atoms:17
Chiral Atoms:0
ZAP Information [?]
Total:2.89177
Area:418.603
Solvation:-7.5733
Coulombic:-34.7654
Bond Count [?]
All:17
Single:10
Double:6
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:232.192
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:2.22
LogP (Chemaxon):1.98

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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