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Chemical ID: 4231577

Cc1ccc(c(c1)[N+](=O)[O-])OCCOc2cccc(c2)OC

Chemical ID:

4231577

Name [?]:

1-[2-(3-methoxyphenoxy)ethoxy]-4-methyl-2-nitro-benzene

SMILES [?]:

Cc1ccc(c(c1)[N+](=O)[O-])OCCOc2cccc(c2)OC

InChi [?]:

InChI=1/C16H17NO5/c1-12-6-7-16(15(10-12)17(18)19)22-9-8-21-14-5-3-4-13(11-14)20-2/h3-7,10-11H,8-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,22,17,18,16,3,4,13,12,7,20,2,19,15,6,5,8,9,10,21,14,11/E:(18,19)/CRV:17.5/rA:22nCCCCCCCN+OO-OCCOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s5;s11;s12;s13;s14;s15;d16;s17;d18;d15s19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₇NO₅
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	0

ZAP Information [?]

Total:	0.12537
Area:	512.274
Solvation:	-12.6815
Coulombic:	-31.9446

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	303.31
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	3.52
LogP (Chemaxon):	3.58

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