Chemical ID: 4528983

CC(=O)N1CCc2ccccc2C1C#N
Chemical ID:
4528983
Name [?]:
2-acetyl-3,4-dihydro-1H-isoquinoline-1-carbonitrile
SMILES [?]:
CC(=O)N1CCc2ccccc2C1C#N
InChi [?]:
InChI=1/C12H12N2O/c1-9(15)14-7-6-10-4-2-3-5-11(10)12(14)8-13/h2-5,12H,6-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,9,10,8,11,6,5,14,2,7,12,13,15,4,3/rA:15cCCONCCCCCCCCCCN/rB:s1;d2;s2;s4;s5;s6;s7;d8;s9;d10;d7s11;s4s12;s13;t14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H12N2O
All Atoms:15
Heavy Atoms:15
Chiral Atoms:1
ZAP Information [?]
Total:5.86223
Area:356.955
Solvation:-3.06164
Coulombic:-18.8389
Bond Count [?]
All:16
Single:11
Double:4
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:200.237
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:0.77
LogP (Chemaxon):1.29

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Descriptor Annotations

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