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Chemical ID: 4529259

Chemical ID:

4529259

Name [?]:

N-(4-chloro-2-nitro-phenyl)propanamide

SMILES [?]:

CCC(=O)Nc1ccc(cc1[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C9H9ClN2O3/c1-2-9(13)11-7-4-3-6(10)5-8(7)12(14)15/h3-5H,2H2,1H3,(H,11,13)

InChi Info:

AuxInfo=1/1/N:1,2,8,7,10,9,6,11,3,15,5,12,4,13,14/E:(14,15)/CRV:12.5/rA:15nCCCONCCCCCCN+OO-Cl/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s11;d12;s12;s9;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₉H₉ClN₂O₃
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	3.83257
Area:	393.9
Solvation:	-6.01492
Coulombic:	-32.7929

Bond Count [?]

All:	15
Single:	10
Double:	5
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	228.632
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	2.56
LogP (Chemaxon):	2.47

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value