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Chemical ID: 7466375

Chemical ID:

7466375

Name [?]:

2-(2,6-dimethyl-1-piperidyl)-5-nitro-benzaldehyde

SMILES [?]:

CC1CCCC(N1c2ccc(cc2C=O)[N+](=O)[O-])C

InChi [?]:

InChI=1/C14H18N2O3/c1-10-4-3-5-11(2)15(10)14-7-6-13(16(18)19)8-12(14)9-17/h6-11H,3-5H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,19,4,3,5,10,9,12,14,2,6,13,11,8,7,16,15,17,18/E:(1,2)(4,5)(10,11)(18,19)/CRV:16.5/rA:19cCCCCCCNCCCCCCCON+OO-C/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;d9;s10;d11;d8s12;s13;d14;s11;d16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₈N₂O₃
All Atoms:	37
Heavy Atoms:	19
Chiral Atoms:	2

ZAP Information [?]

Total:	3.04089
Area:	431.926
Solvation:	-7.75725
Coulombic:	-24.7595

Bond Count [?]

All:	20
Single:	15
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	262.304
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.48
LogP (Chemaxon):	3.49

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