ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6523971

Chemical ID:

6523971

Name [?]:

4-(4-methyl-1-piperidyl)-3-nitro-benzonitrile

SMILES [?]:

CC1CCN(CC1)c2ccc(cc2[N+](=O)[O-])C#N

InChi [?]:

InChI=1/C13H15N3O2/c1-10-4-6-15(7-5-10)12-3-2-11(9-14)8-13(12)16(17)18/h2-3,8,10H,4-7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,10,9,3,7,4,6,12,17,2,11,8,13,18,5,14,15,16/E:(4,5)(6,7)(17,18)/CRV:16.5/rA:18nCCCCNCCCCCCCCN+OO-CN/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;d14;s14;s11;t17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅N₃O₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	2.16607
Area:	429.044
Solvation:	-8.56004
Coulombic:	-19.3691

Bond Count [?]

All:	19
Single:	14
Double:	4
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	245.277
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.09
LogP (Chemaxon):	3.13

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value