Chemical ID: 5573638

CC(=O)N1C=Cc2ccccc2C1C#N
Chemical ID:
5573638
Name [?]:
2-acetyl-1H-isoquinoline-1-carbonitrile
SMILES [?]:
CC(=O)N1C=Cc2ccccc2C1C#N
InChi [?]:
InChI=1/C12H10N2O/c1-9(15)14-7-6-10-4-2-3-5-11(10)12(14)8-13/h2-7,12H,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;d5;s6;s7;d8;s9;d10;d7s11;s4s12;s13;t14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H10N2O
All Atoms:15
Heavy Atoms:15
Chiral Atoms:1
ZAP Information [?]
Total:5.93652
Area:354.924
Solvation:-2.93656
Coulombic:-18.6146
Bond Count [?]
All:16
Single:10
Double:5
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:198.221
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:1.05
LogP (Chemaxon):1.43

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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