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Chemical ID: 4685819

Chemical ID:

4685819

Name [?]:

2-nitro-5-(1-piperidyl)benzaldehyde

SMILES [?]:

c1cc(c(cc1N2CCCCC2)C=O)[N+](=O)[O-]

InChi [?]:

InChI=1/C12H14N2O3/c15-9-10-8-11(4-5-12(10)14(16)17)13-6-2-1-3-7-13/h4-5,8-9H,1-3,6-7H2

InChi Info:

AuxInfo=1/0/N:10,9,11,1,2,8,12,5,13,4,6,3,7,15,14,16,17/E:(2,3)(6,7)(16,17)/CRV:14.5/rA:17nCCCCCCNCCCCCCON+OO-/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s7s11;s4;d13;s3;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₄N₂O₃
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	3.69733
Area:	405.781
Solvation:	-6.4472
Coulombic:	-26.1444

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	234.251
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.56
LogP (Chemaxon):	2.66

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