1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene

C13H7Cl4NO3 — CID 28964661

IUPAC1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene
SMILESO=[N+]([O-])c1cc(CCl)ccc1Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H7Cl4NO3/c14-6-7-1-2-12(11(3-7)18(19)20)21-13-5-9(16)8(15)4-10(13)17/h1-5H,6H2
InChIKeyLIIVFUGQNQDADA-UHFFFAOYSA-N
MW367.02 g/mol
LogP6.09
Rot. Bonds4

About 1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene

1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene (PubChem CID 28964661) has the molecular formula C13H7Cl4NO3 and a molecular weight of 367.02 g/mol. Its IUPAC name is 1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene.

Molecular Properties

Compound Name1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene
PubChem CID28964661
Molecular FormulaC13H7Cl4NO3
Molecular Weight367.02 g/mol
Exact Mass364.92
IUPAC Name1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene
SMILESO=[N+]([O-])c1cc(CCl)ccc1Oc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H7Cl4NO3/c14-6-7-1-2-12(11(3-7)18(19)20)21-13-5-9(16)8(15)4-10(13)17/h1-5H,6H2
InChIKeyLIIVFUGQNQDADA-UHFFFAOYSA-N
XLogP6.09
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.02
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', '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

1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28964890
1,2-dichloro-4-[4-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene
CID 107500402
2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene
CID 64855803
1-[4-(bromomethyl)-2-chlorophenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500407
1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28971397
1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 114674041
1-(4-bromo-2-chlorophenoxy)-4-(bromomethyl)-2-nitrobenzene
CID 107087421
4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile
CID 28964838
[4-(2,5-dichlorophenoxy)-3-nitrophenyl]methanol
CID 28964082
[4-(chloromethyl)-2-nitrophenoxy]-trimethylsilane
CID 167726624
1,2,4-trichloro-5-[(4-chloro-3-nitrophenyl)methoxy]benzene
CID 43350426
1,4-dichloro-2-(2,5-dichloro-4-nitrophenoxy)-5-nitrobenzene
CID 57162217

Frequently Asked Questions

What is the IUPAC name of 1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene?
The IUPAC name of 1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene (CID 28964661) is 1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene.
What is the SMILES notation for 1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene?
The canonical SMILES for 1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene is O=[N+]([O-])c1cc(CCl)ccc1Oc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene?
The InChIKey is LIIVFUGQNQDADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl4NO3/c14-6-7-1-2-12(11(3-7)18(19)20)21-13-5-9(16)8(15)4-10(13)17/h1-5H,6H2.
What are the key properties of 1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene?
1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene has a molecular weight of 367.02 g/mol, XLogP of 6.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene is sourced from PubChem (CID 28964661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).