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Chemical ID: 4686444

Chemical ID:

4686444

Name [?]:

4-[3-(dimethoxymethyl)-4-nitro-phenyl]morpholine

SMILES [?]:

COC(c1cc(ccc1[N+](=O)[O-])N2CCOCC2)OC

InChi [?]:

InChI=1/C13H18N2O5/c1-18-13(19-2)11-9-10(3-4-12(11)15(16)17)14-5-7-20-8-6-14/h3-4,9,13H,5-8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,7,8,14,18,15,17,5,6,4,9,3,13,10,11,12,2,19,16/E:(1,2)(5,6)(7,8)(16,17)(18,19)/CRV:15.5/rA:20nCOCCCCCCCN+OO-NCCOCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;s10;s6;s13;s14;s15;s16;s13s17;s3;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₈N₂O₅
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	1.55528
Area:	450.426
Solvation:	-9.70535
Coulombic:	-42.431

Bond Count [?]

All:	21
Single:	17
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	282.293
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	1.36
LogP (Chemaxon):	1.84

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