ChemDB: Chemical Search
Download
Chemical ID: 5624650
Chemical ID:
5624650
Name [?]:
4-[3-(3-bromophenyl)-3-oxo-prop-1-enyl]benzonitrile
SMILES [?]:
c1cc(cc(c1)Br)C(=O)C=Cc2ccc(cc2)C#N
InChi [?]:
InChI=1/C16H10BrNO/c17-15-3-1-2-14(10-15)16(19)9-8-12-4-6-13(11-18)7-5-12/h1-10H
InChi Info:
AuxInfo=1/0/N:1,2,6,13,17,14,16,11,10,4,18,12,15,3,5,8,7,19,9/E:(4,5)(6,7)/rA:19nCCCCCCBrCOCCCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s15;t18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H10BrNO |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.35007 |
Area: | 464.668 |
Solvation: | -2.26663 |
Coulombic: | -14.3493 |
Bond Count [?]
All: | 20 |
Single: | 11 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 312.161 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.37 |
LogP (Chemaxon): | 4.62 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|