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Chemical ID: 6158618

Chemical ID:

6158618

Name [?]:

N-(2-bromophenyl)-3-methyl-2-nitro-benzamide

SMILES [?]:

Cc1cccc(c1[N+](=O)[O-])C(=O)Nc2ccccc2Br

InChi [?]:

InChI=1/C14H11BrN2O3/c1-9-5-4-6-10(13(9)17(19)20)14(18)16-12-8-3-2-7-11(12)15/h2-8H,1H3,(H,16,18)

InChi Info:

AuxInfo=1/1/N:1,17,16,4,3,5,18,15,2,6,19,14,7,11,20,13,8,12,9,10/E:(19,20)/CRV:17.5/rA:20nCCCCCCCN+OO-CONCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s6;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₁BrN₂O₃
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	3.52841
Area:	456.891
Solvation:	-7.89386
Coulombic:	-33.0432

Bond Count [?]

All:	21
Single:	13
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	335.153
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.79
LogP (Chemaxon):	3.67

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