4-(chloromethyl)-1-[(2,5-dichlorophenyl)methoxy]-2-nitrobenzene

C14H10Cl3NO3 — CID 65316735

IUPAC4-(chloromethyl)-1-[(2,5-dichlorophenyl)methoxy]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CCl)ccc1OCc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H10Cl3NO3/c15-7-9-1-4-14(13(5-9)18(19)20)21-8-10-6-11(16)2-3-12(10)17/h1-6H,7-8H2
InChIKeyNNKGZQWOCHEUBN-UHFFFAOYSA-N
MW346.60 g/mol
LogP5.22
Rot. Bonds5

About 4-(chloromethyl)-1-[(2,5-dichlorophenyl)methoxy]-2-nitrobenzene

4-(chloromethyl)-1-[(2,5-dichlorophenyl)methoxy]-2-nitrobenzene (PubChem CID 65316735) has the molecular formula C14H10Cl3NO3 and a molecular weight of 346.60 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[(2,5-dichlorophenyl)methoxy]-2-nitrobenzene.

Molecular Properties

Compound Name4-(chloromethyl)-1-[(2,5-dichlorophenyl)methoxy]-2-nitrobenzene
PubChem CID65316735
Molecular FormulaC14H10Cl3NO3
Molecular Weight346.60 g/mol
Exact Mass344.97
IUPAC Name4-(chloromethyl)-1-[(2,5-dichlorophenyl)methoxy]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CCl)ccc1OCc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H10Cl3NO3/c15-7-9-1-4-14(13(5-9)18(19)20)21-8-10-6-11(16)2-3-12(10)17/h1-6H,7-8H2
InChIKeyNNKGZQWOCHEUBN-UHFFFAOYSA-N
XLogP5.22
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.60
LogP ≤ 55.22
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-bromo-4-(chloromethyl)-1-[(5-chloro-2-nitrophenyl)methoxy]benzene
CID 79555347
1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene
CID 107882569
2-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-1-fluorobenzene
CID 103038450
4-chloro-1-[(2-chlorophenyl)methoxy]-2-nitrobenzene
CID 134122523
1,4-dichloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]benzene
CID 107691124
2-[[4-(chloromethyl)-2-nitrophenoxy]methyl]benzonitrile
CID 43319843
4-(chloromethyl)-2-[(4-chlorophenyl)methoxy]-1-nitrobenzene
CID 62115209
4-(bromomethyl)-1-[(4-chlorophenyl)methoxy]-2-nitrobenzene
CID 43141653
3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile
CID 102665829
4-(chloromethyl)-1-[(3-methylphenyl)methoxy]-2-nitrobenzene
CID 43137783
1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene
CID 28964661
2-[(2,5-dichlorophenyl)methoxy]-4-nitroaniline
CID 67474125

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[(2,5-dichlorophenyl)methoxy]-2-nitrobenzene?
The IUPAC name of 4-(chloromethyl)-1-[(2,5-dichlorophenyl)methoxy]-2-nitrobenzene (CID 65316735) is 4-(chloromethyl)-1-[(2,5-dichlorophenyl)methoxy]-2-nitrobenzene.
What is the SMILES notation for 4-(chloromethyl)-1-[(2,5-dichlorophenyl)methoxy]-2-nitrobenzene?
The canonical SMILES for 4-(chloromethyl)-1-[(2,5-dichlorophenyl)methoxy]-2-nitrobenzene is O=[N+]([O-])c1cc(CCl)ccc1OCc1cc(Cl)ccc1Cl.
What is the InChIKey of 4-(chloromethyl)-1-[(2,5-dichlorophenyl)methoxy]-2-nitrobenzene?
The InChIKey is NNKGZQWOCHEUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3NO3/c15-7-9-1-4-14(13(5-9)18(19)20)21-8-10-6-11(16)2-3-12(10)17/h1-6H,7-8H2.
What are the key properties of 4-(chloromethyl)-1-[(2,5-dichlorophenyl)methoxy]-2-nitrobenzene?
4-(chloromethyl)-1-[(2,5-dichlorophenyl)methoxy]-2-nitrobenzene has a molecular weight of 346.60 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[(2,5-dichlorophenyl)methoxy]-2-nitrobenzene is sourced from PubChem (CID 65316735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).