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Chemical ID: 6352576
Chemical ID:
6352576
Name [?]:
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-propanenitrile
SMILES [?]:
c1ccc2c(c1)CCCN2C(=O)CC#N
InChi [?]:
InChI=1/C12H12N2O/c13-8-7-12(15)14-9-3-5-10-4-1-2-6-11(10)14/h1-2,4,6H,3,5,7,9H2
InChi Info:
AuxInfo=1/0/N:1,2,8,6,7,3,13,14,9,5,4,11,15,10,12/rA:15nCCCCCCCCCNCOCCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s10;d11;s11;s13;t14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N2O |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.21484 |
Area: | 371.808 |
Solvation: | -3.08035 |
Coulombic: | -17.1589 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 200.237 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.51 |
LogP (Chemaxon): | 1.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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