Chemical ID: 6637977

CC1=C(C(C(=C(N1)C)C(=O)OC)c2cccc(c2)[N+](=O)[O-])C#N
Chemical ID:
6637977
Name [?]:
methyl 5-cyano-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
SMILES [?]:
CC1=C(C(C(=C(N1)C)C(=O)OC)c2cccc(c2)[N+](=O)[O-])C#N
InChi [?]:
InChI=1/C16H15N3O4/c1-9-13(8-17)15(14(10(2)18-9)16(20)23-3)11-5-4-6-12(7-11)19(21)22/h4-7,15,18H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,12,15,14,16,18,22,2,6,13,17,3,5,4,9,23,7,19,10,20,21,11/E:(21,22)/CRV:19.5/rA:23cCCCCCCNCCOOCCCCCCCN+OO-CN/rB:s1;d2;s3;s4;d5;s2s6;s6;s5;d9;s9;s11;s4;s13;d14;s15;d16;d13s17;s17;d19;s19;s3;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H15N3O4
All Atoms:23
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:4.68527
Area:497.035
Solvation:-7.74061
Coulombic:-44.6939
Bond Count [?]
All:24
Single:16
Double:7
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:313.308
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:2.04
LogP (Chemaxon):0.55

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Descriptor Annotations

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