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Chemical ID: 7310832

Chemical ID:

7310832

Name [?]:

2-(3-methylphenoxy)-5-nitro-benzonitrile

SMILES [?]:

Cc1cccc(c1)Oc2ccc(cc2C#N)[N+](=O)[O-]

InChi [?]:

InChI=1/C14H10N2O3/c1-10-3-2-4-13(7-10)19-14-6-5-12(16(17)18)8-11(14)9-15/h2-8H,1H3

InChi Info:

AuxInfo=1/0/N:1,4,3,5,11,10,7,13,15,2,14,12,6,9,16,17,18,19,8/E:(17,18)/CRV:16.5/rA:19nCCCCCCCOCCCCCCCNN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;d12;d9s13;s14;t15;s12;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₀N₂O₃
All Atoms:	29
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	3.22709
Area:	446.975
Solvation:	-7.94729
Coulombic:	-21.4809

Bond Count [?]

All:	20
Single:	12
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	254.241
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.43
LogP (Chemaxon):	3.71

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value