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Chemical ID: 4103857

Chemical ID:

4103857

Name [?]:

3-(4-chloro-3-methyl-phenoxy)benzene-1,2-dicarbonitrile

SMILES [?]:

Cc1cc(ccc1Cl)Oc2cccc(c2C#N)C#N

InChi [?]:

InChI=1/C15H9ClN2O/c1-10-7-12(5-6-14(10)16)19-15-4-2-3-11(8-17)13(15)9-18/h2-7H,1H3

InChi Info:

AuxInfo=1/0/N:1,12,13,11,5,6,3,18,16,2,14,4,15,7,10,8,19,17,9/rA:19nCCCCCCCClOCCCCCCCNCN/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;d11;s12;d13;d10s14;s15;t16;s14;t18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₉ClN₂O
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	8.92307
Area:	462.223
Solvation:	-2.6325
Coulombic:	-15.0882

Bond Count [?]

All:	20
Single:	12
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	268.698
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.8
LogP (Chemaxon):	4.09

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value