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Chemical ID: 7529558

Chemical ID:

7529558

Name [?]:

3-methoxy-4-[(3-nitrophenyl)methoxy]benzonitrile

SMILES [?]:

COc1cc(ccc1OCc2cccc(c2)[N+](=O)[O-])C#N

InChi [?]:

InChI=1/C15H12N2O4/c1-20-15-8-11(9-16)5-6-14(15)21-10-12-3-2-4-13(7-12)17(18)19/h2-8H,10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,13,12,14,6,7,16,4,20,10,5,11,15,8,3,21,17,18,19,2,9/E:(18,19)/CRV:17.5/rA:21nCOCCCCCCOCCCCCCCN+OO-CN/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;d17;s17;s5;t20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₂N₂O₄
All Atoms:	33
Heavy Atoms:	21
Chiral Atoms:	None

ZAP Information [?]

Total:	2.40832
Area:	500.167
Solvation:	-10.0958
Coulombic:	-29.8219

Bond Count [?]

All:	22
Single:	14
Double:	7
Rotors:	5
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	2.79
LogP (Chemaxon):	None

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