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Chemical ID: 4716312

Chemical ID:

4716312

Name [?]:

3-nitro-N-(p-tolylmethyl)pyridin-2-amine

SMILES [?]:

Cc1ccc(cc1)CNc2c(cccn2)[N+](=O)[O-]

InChi [?]:

InChI=1/C13H13N3O2/c1-10-4-6-11(7-5-10)9-15-13-12(16(17)18)3-2-8-14-13/h2-8H,9H2,1H3,(H,14,15)

InChi Info:

AuxInfo=1/1/N:1,13,12,3,7,4,6,14,8,2,5,11,10,15,9,16,17,18/E:(4,5)(6,7)(17,18)/CRV:16.5/rA:18nCCCCCCCCNCCCCCNN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s11;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₃N₃O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	4.25853
Area:	434.514
Solvation:	-6.60432
Coulombic:	-32.2488

Bond Count [?]

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

Chemical Properties

Molecular Weight:	243.261
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	3.7
LogP (Chemaxon):	3.85

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