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Chemical ID: 5303491

Chemical ID:

5303491

Name [?]:

1-[(6-chloro-3-pyridyl)methyl]-N-nitro-imidazolidin-2-imine

SMILES [?]:

c1cc(ncc1CN2CCNC2=N[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)

InChi Info:

AuxInfo=1/1/N:1,2,10,9,5,7,6,3,12,17,11,4,13,8,14,15,16/E:(16,17)/CRV:15.5/rA:17nCCCNCCCNCCNCNN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s8s11;w12;s13;d14;s14;s3;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₉H₁₀ClN₅O₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	5.80083
Area:	407.367
Solvation:	-4.38335
Coulombic:	-42.6582

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	3
Chiral:	1
Rigid Segments:	3

Chemical Properties

Molecular Weight:	255.661
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.3
LogP (Chemaxon):	2.09

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