2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene

C13H8Cl3NO3 — CID 114847061

IUPAC2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2CCl)c(Cl)c1
InChIInChI=1S/C13H8Cl3NO3/c14-7-8-5-9(15)1-3-12(8)20-13-4-2-10(17(18)19)6-11(13)16/h1-6H,7H2
InChIKeyKSRFVYLZXLRARZ-UHFFFAOYSA-N
MW332.57 g/mol
LogP5.43
Rot. Bonds4

About 2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene

2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene (PubChem CID 114847061) has the molecular formula C13H8Cl3NO3 and a molecular weight of 332.57 g/mol. Its IUPAC name is 2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene.

Molecular Properties

Compound Name2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene
PubChem CID114847061
Molecular FormulaC13H8Cl3NO3
Molecular Weight332.57 g/mol
Exact Mass330.96
IUPAC Name2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2CCl)c(Cl)c1
InChIInChI=1S/C13H8Cl3NO3/c14-7-8-5-9(15)1-3-12(8)20-13-4-2-10(17(18)19)6-11(13)16/h1-6H,7H2
InChIKeyKSRFVYLZXLRARZ-UHFFFAOYSA-N
XLogP5.43
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.57
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(2,4-dichlorophenoxy)-4-nitrobenzene
CID 2726875
4-chloro-2-(2-chloro-4-nitrophenoxy)aniline
CID 67390461
[2-(2-chloro-4-nitrophenoxy)phenyl]methanamine
CID 54915300
2-(chloromethyl)-1-(3-chlorophenoxy)-4-nitrobenzene
CID 28964841
[2-(2-chloro-4-nitrophenoxy)-5-fluorophenyl]methanol
CID 61030555
2-(chloromethyl)-1-[(2,4-dichlorophenyl)methoxy]-4-nitrobenzene
CID 43473004
4-chloro-2-(2-chloro-4-nitrophenoxy)benzoic acid
CID 61395911
1-(2-chloro-4-nitrophenoxy)-3-fluoro-2-nitrobenzene
CID 62665251
1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene
CID 63565898
2-(2-chloro-4-nitrophenoxy)-5-nitrobenzonitrile
CID 4269103
2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene
CID 28964827
2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene
CID 70700209

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene?
The IUPAC name of 2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene (CID 114847061) is 2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene.
What is the SMILES notation for 2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene?
The canonical SMILES for 2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene is O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2CCl)c(Cl)c1.
What is the InChIKey of 2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene?
The InChIKey is KSRFVYLZXLRARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl3NO3/c14-7-8-5-9(15)1-3-12(8)20-13-4-2-10(17(18)19)6-11(13)16/h1-6H,7H2.
What are the key properties of 2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene?
2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene has a molecular weight of 332.57 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene is sourced from PubChem (CID 114847061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).