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Chemical ID: 4745856

Chemical ID:

4745856

Name [?]:

3-nitro-N-[2-(4-pyridyl)ethyl]pyridin-2-amine

SMILES [?]:

c1cc(c(nc1)NCCc2ccncc2)[N+](=O)[O-]

InChi [?]:

InChI=1/C12H12N4O2/c17-16(18)11-2-1-6-14-12(11)15-9-5-10-3-7-13-8-4-10/h1-4,6-8H,5,9H2,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,2,11,15,9,6,12,14,8,10,3,4,13,5,7,16,17,18/E:(3,4)(7,8)(17,18)/CRV:16.5/rA:18nCCCCNCNCCCCCNCCN+OO-/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;d10s14;s3;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₂N₄O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	3.91851
Area:	437.577
Solvation:	-7.02092
Coulombic:	-35.5012

Bond Count [?]

All:	19
Single:	12
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	244.249
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.17
LogP (Chemaxon):	2.33

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value