ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7310924

Chemical ID:

7310924

Name [?]:

2-(4-ethylphenoxy)-5-nitro-benzonitrile

SMILES [?]:

CCc1ccc(cc1)Oc2ccc(cc2C#N)[N+](=O)[O-]

InChi [?]:

InChI=1/C15H12N2O3/c1-2-11-3-6-14(7-4-11)20-15-8-5-13(17(18)19)9-12(15)10-16/h3-9H,2H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,4,8,12,5,7,11,14,16,3,15,13,6,10,17,18,19,20,9/E:(3,4)(6,7)(18,19)/CRV:17.5/rA:20nCCCCCCCCOCCCCCCCNN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d13;d10s14;s15;t16;s13;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₂N₂O₃
All Atoms:	32
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	3.86716
Area:	472.752
Solvation:	-7.95163
Coulombic:	-21.7867

Bond Count [?]

All:	21
Single:	13
Double:	7
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	268.267
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.9
LogP (Chemaxon):	4.11

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