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Chemical ID: 6322333

Chemical ID:

6322333

Name [?]:

(3-methyl-1-piperidyl)-(4-nitrophenyl)-methanone

SMILES [?]:

CC1CCCN(C1)C(=O)c2ccc(cc2)[N+](=O)[O-]

InChi [?]:

InChI=1/C13H16N2O3/c1-10-3-2-8-14(9-10)13(16)11-4-6-12(7-5-11)15(17)18/h4-7,10H,2-3,8-9H2,1H3

InChi Info:

AuxInfo=1/0/N:1,4,3,11,15,12,14,5,7,2,10,13,8,6,16,9,17,18/E:(4,5)(6,7)(17,18)/CRV:15.5/rA:18cCCCCCNCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s2s6;s6;d8;s8;s10;d11;s12;d13;d10s14;s13;d16;s16;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₆N₂O₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	3.48946
Area:	430.158
Solvation:	-7.26448
Coulombic:	-29.2816

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	248.278
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.5
LogP (Chemaxon):	2.27

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