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Chemical ID: 6933736

Chemical ID:

6933736

Name [?]:

3-bromo-N-(2-methoxy-4-nitro-phenyl)-propanamide

SMILES [?]:

COc1cc(ccc1NC(=O)CCBr)[N+](=O)[O-]

InChi [?]:

InChI=1/C10H11BrN2O4/c1-17-9-6-7(13(15)16)2-3-8(9)12-10(14)4-5-11/h2-3,6H,4-5H2,1H3,(H,12,14)

InChi Info:

AuxInfo=1/1/N:1,6,7,12,13,4,5,8,3,10,14,9,15,11,16,17,2/E:(15,16)/CRV:13.5/rA:17nCOCCCCCCNCOCCBrN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;s5;d15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₀H₁₁BrN₂O₄
All Atoms:	28
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	2.70174
Area:	436.602
Solvation:	-8.2133
Coulombic:	-37.2613

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	303.109
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	1.89
LogP (Chemaxon):	1.91

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value