Chemical ID: 6639755

CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccc(cc2)Br)C#N
Chemical ID:
6639755
Name [?]:
methyl 4-(4-bromophenyl)-5-cyano-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILES [?]:
CC1=C(C(C(=C(N1)C)C(=O)OC)c2ccc(cc2)Br)C#N
InChi [?]:
InChI=1/C16H15BrN2O2/c1-9-13(8-18)15(11-4-6-12(17)7-5-11)14(10(2)19-9)16(20)21-3/h4-7,15,19H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,8,12,14,18,15,17,20,2,6,13,16,3,5,4,9,19,21,7,10,11/E:(4,5)(6,7)/rA:21cCCCCCCNCCOOCCCCCCCBrCN/rB:s1;d2;s3;s4;d5;s2s6;s6;s5;d9;s9;s11;s4;s13;d14;s15;d16;d13s17;s16;s3;t20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H15BrN2O2
All Atoms:21
Heavy Atoms:21
Chiral Atoms:1
ZAP Information [?]
Total:9.6401
Area:476.991
Solvation:-2.28467
Coulombic:-33.9125
Bond Count [?]
All:22
Single:15
Double:6
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:347.207
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.07
LogP (Chemaxon):1.39

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Descriptor Annotations

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