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Chemical ID: 5759612

Chemical ID:

5759612

Name [?]:

8,9-dimethyl-7-nitro-2,5-dioxabicyclo[4.4.0]deca-6,8,10-triene

SMILES [?]:

Cc1cc2c(c(c1C)[N+](=O)[O-])OCCO2

InChi [?]:

InChI=1/C10H11NO4/c1-6-5-8-10(15-4-3-14-8)9(7(6)2)11(12)13/h5H,3-4H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,8,14,13,3,2,7,4,6,5,9,10,11,15,12/E:(12,13)/CRV:11.5/rA:15nCCCCCCCCN+OO-OCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s6;d9;s9;s5;s12;s13;s4s14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₁NO₄
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	1.33925
Area:	358.919
Solvation:	-7.63372
Coulombic:	-28.7916

Bond Count [?]

All:	16
Single:	12
Double:	4
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	209.199
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.07
LogP (Chemaxon):	2.25

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