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Chemical ID: 7362452

Cc1ccccc1COC(=O)CCN2C(=O)c3cccc(c3C2=O)[N+](=O)[O-]

Chemical ID:

7362452

Name [?]:

o-tolylmethyl 3-(4-nitro-1,3-dioxo-isoindolin-2-yl)propanoate

SMILES [?]:

Cc1ccccc1COC(=O)CCN2C(=O)c3cccc(c3C2=O)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H16N2O6/c1-12-5-2-3-6-13(12)11-27-16(22)9-10-20-18(23)14-7-4-8-15(21(25)26)17(14)19(20)24/h2-8H,9-11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,4,5,19,3,6,18,20,12,13,8,2,7,17,21,10,22,15,23,14,25,11,16,24,26,27,9/E:(25,26)/CRV:21.5/rA:27nCCCCCCCCOCOCCNCOCCCCCCCON+OO-/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;s13;s14;d15;s15;s17;d18;s19;d20;d17s21;s14s22;d23;s21;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₁₆N₂O₆
All Atoms:	43
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	3.79077
Area:	581.713
Solvation:	-10.7521
Coulombic:	-51.8531

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	368.34
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	2.91
LogP (Chemaxon):	2.58

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value