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Chemical ID: 4174049

Chemical ID:

4174049

Name [?]:

4-(4-methylpiperazin-1-yl)-3-nitro-benzaldehyde

SMILES [?]:

CN1CCN(CC1)c2ccc(cc2[N+](=O)[O-])C=O

InChi [?]:

InChI=1/C12H15N3O3/c1-13-4-6-14(7-5-13)11-3-2-10(9-16)8-12(11)15(17)18/h2-3,8-9H,4-7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,10,9,3,7,4,6,12,17,11,8,13,2,5,14,18,15,16/E:(4,5)(6,7)(17,18)/CRV:15.5/rA:18nCNCCNCCCCCCCCN+OO-CO/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;d14;s14;s11;d17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₅N₃O₃
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	0.843858
Area:	421.221
Solvation:	-9.68667
Coulombic:	-27.5075

Bond Count [?]

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

Chemical Properties

Molecular Weight:	249.266
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	1.34
LogP (Chemaxon):	1.74

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