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Chemical ID: 5148799

Chemical ID:

5148799

Name [?]:

1-(2,2-diethoxypropyl)-2-nitro-benzene

SMILES [?]:

CCOC(C)(Cc1ccccc1[N+](=O)[O-])OCC

InChi [?]:

InChI=1/C13H19NO4/c1-4-17-13(3,18-5-2)10-11-8-6-7-9-12(11)14(15)16/h6-9H,4-5,10H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,18,5,2,17,9,10,8,11,6,7,12,4,13,14,15,3,16/E:(1,2)(4,5)(15,16)(17,18)/CRV:14.5/rA:18nCCOCCCCCCCCCN+OO-OCC/rB:s1;s2;s3;s4;s4;s6;s7;d8;s9;d10;d7s11;s12;d13;s13;s4;s16;s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₉NO₄
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	3.8896
Area:	420.601
Solvation:	-6.62542
Coulombic:	-29.2803

Bond Count [?]

All:	18
Single:	14
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	253.294
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.9
LogP (Chemaxon):	3.27

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