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Chemical ID: 5401289

Cc1c(cccc1[N+](=O)[O-])C(=O)N2C(=O)c3cccc(c3C2=O)N

Chemical ID:

5401289

Name [?]:

4-amino-2-(2-methyl-3-nitro-benzoyl)-isoindoline-1,3-dione

SMILES [?]:

Cc1c(cccc1[N+](=O)[O-])C(=O)N2C(=O)c3cccc(c3C2=O)N

InChi [?]:

InChI=1/C16H11N3O5/c1-8-9(4-3-7-12(8)19(23)24)14(20)18-15(21)10-5-2-6-11(17)13(10)16(18)22/h2-7H,17H2,1H3

InChi Info:

AuxInfo=1/0/N:1,18,5,4,17,19,6,2,3,16,20,7,21,11,14,22,24,13,8,12,15,23,9,10/E:(23,24)/CRV:19.5/rA:24nCCCCCCCN+OO-CONCOCCCCCCCON/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s3;d11;s11;s13;d14;s14;s16;d17;s18;d19;d16s20;s13s21;d22;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₁N₃O₅
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	3.77472
Area:	481.901
Solvation:	-8.27281
Coulombic:	-62.4379

Bond Count [?]

All:	26
Single:	16
Double:	10
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	325.276
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	1.9
LogP (Chemaxon):	2.4

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