2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene

C12H6ClFN2O5 — CID 80753164

IUPAC2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)cc(Oc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C12H6ClFN2O5/c13-11-6-8(15(17)18)1-2-12(11)21-10-4-7(14)3-9(5-10)16(19)20/h1-6H
InChIKeyXIYLHLDYZIUAMB-UHFFFAOYSA-N
MW312.64 g/mol
LogP4.09
Rot. Bonds4

About 2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene

2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene (PubChem CID 80753164) has the molecular formula C12H6ClFN2O5 and a molecular weight of 312.64 g/mol. Its IUPAC name is 2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene
PubChem CID80753164
Molecular FormulaC12H6ClFN2O5
Molecular Weight312.64 g/mol
Exact Mass311.99
IUPAC Name2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1cc(F)cc(Oc2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C12H6ClFN2O5/c13-11-6-8(15(17)18)1-2-12(11)21-10-4-7(14)3-9(5-10)16(19)20/h1-6H
InChIKeyXIYLHLDYZIUAMB-UHFFFAOYSA-N
XLogP4.09
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.64
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-chloro-1-(3-fluoro-5-nitrophenoxy)benzene
CID 80752387
2-chloro-1-(4-methylphenoxy)-4-nitrobenzene
CID 2210667
1-(3-fluoro-5-nitrophenoxy)-2,4-dimethylbenzene
CID 80752885
2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
1-chloro-2-[3-(chloromethyl)-5-fluorophenoxy]-4-nitrobenzene
CID 106530691
1-(3-chlorophenoxy)-3-fluoro-5-nitrobenzene
CID 80753305
4-chloro-2-(3-fluoro-5-nitrophenoxy)benzoic acid
CID 61396053
2-chloro-5-(3-fluoro-5-nitrophenoxy)-1,3-dimethylbenzene
CID 80751937
1-(3-bromo-5-nitrophenoxy)-2,4-dichlorobenzene
CID 169336525
1-(2-chloro-4-nitrophenoxy)-3-fluoro-2-nitrobenzene
CID 62665251
1-chloro-2-ethyl-4-(3-fluoro-5-nitrophenoxy)benzene
CID 80752060
[2-(2-chloro-4-nitrophenoxy)-5-fluorophenyl]methanol
CID 61030555

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene?
The IUPAC name of 2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene (CID 80753164) is 2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene.
What is the SMILES notation for 2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene?
The canonical SMILES for 2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene is O=[N+]([O-])c1cc(F)cc(Oc2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of 2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene?
The InChIKey is XIYLHLDYZIUAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClFN2O5/c13-11-6-8(15(17)18)1-2-12(11)21-10-4-7(14)3-9(5-10)16(19)20/h1-6H.
What are the key properties of 2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene?
2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene has a molecular weight of 312.64 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene is sourced from PubChem (CID 80753164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).