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Chemical ID: 6318688

Chemical ID:

6318688

Name [?]:

4-nitro-2-propyl-isoindoline-1,3-dione

SMILES [?]:

CCCN1C(=O)c2cccc(c2C1=O)[N+](=O)[O-]

InChi [?]:

InChI=1/C11H10N2O4/c1-2-6-12-10(14)7-4-3-5-8(13(16)17)9(7)11(12)15/h3-5H,2,6H2,1H3

InChi Info:

AuxInfo=1/0/N:1,2,9,8,10,3,7,11,12,5,13,4,15,6,14,16,17/E:(16,17)/CRV:13.5/rA:17nCCCNCOCCCCCCCON+OO-/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s4s12;d13;s11;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₀N₂O₄
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	0.621719
Area:	393.132
Solvation:	-9.20658
Coulombic:	-33.2581

Bond Count [?]

All:	18
Single:	12
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	234.208
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	1.68
LogP (Chemaxon):	1.39

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