Chemical ID: 6177458

CCN1C(=C(C(NC1=O)c2ccc(cc2)[N+](=O)[O-])C(=O)OC)C
Chemical ID:
6177458
Name [?]:
methyl 1-ethyl-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydropyrimidine-5-carboxylate
SMILES [?]:
CCN1C(=C(C(NC1=O)c2ccc(cc2)[N+](=O)[O-])C(=O)OC)C
InChi [?]:
InChI=1/C15H17N3O5/c1-4-17-9(2)12(14(19)23-3)13(16-15(17)20)10-5-7-11(8-6-10)18(21)22/h5-8,13H,4H2,1-3H3,(H,16,20)
InChi Info:
AuxInfo=1/1/N:1,23,22,2,11,15,12,14,4,10,13,5,6,19,8,7,3,16,20,9,17,18,21/E:(5,6)(7,8)(21,22)/CRV:18.5/rA:23cCCNCCCNCOCCCCCCN+OO-COOCC/rB:s1;s2;s3;d4;s5;s6;s3s7;d8;s6;s10;d11;s12;d13;d10s14;s13;d16;s16;s5;d19;s19;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H17N3O5
All Atoms:23
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:4.68026
Area:490.114
Solvation:-7.5726
Coulombic:-61.4294
Bond Count [?]
All:24
Single:17
Double:7
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:319.313
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:1.25
LogP (Chemaxon):0.76

Name Annotations

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Descriptor Annotations

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