Chemical ID: 5624650

c1cc(cc(c1)Br)C(=O)C=Cc2ccc(cc2)C#N
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

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Descriptor Annotations

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