ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5193975

Chemical ID:

5193975

Name [?]:

2-(3-bromopropoxy)-1-chloro-4-nitro-benzene

SMILES [?]:

c1cc(c(cc1[N+](=O)[O-])OCCCBr)Cl

InChi [?]:

InChI=1/C9H9BrClNO3/c10-4-1-5-15-9-6-7(12(13)14)2-3-8(9)11/h2-3,6H,1,4-5H2

InChi Info:

AuxInfo=1/0/N:12,1,2,13,11,5,6,3,4,14,15,7,8,9,10/E:(13,14)/CRV:12.5/rA:15nCCCCCCN+OO-OCCCBrCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₉H₉BrClNO₃
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	2.63446
Area:	427.95
Solvation:	-8.06428
Coulombic:	-18.069

Bond Count [?]

All:	15
Single:	11
Double:	4
Rotors:	5
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	294.529
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.79
LogP (Chemaxon):	3.08

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value