1-chloro-3-(chloromethyl)-2-[(2-chloro-6-nitrophenyl)methoxy]benzene

C14H10Cl3NO3 — CID 115956582

IUPAC1-chloro-3-(chloromethyl)-2-[(2-chloro-6-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1cccc(Cl)c1COc1c(Cl)cccc1CCl
InChIInChI=1S/C14H10Cl3NO3/c15-7-9-3-1-5-12(17)14(9)21-8-10-11(16)4-2-6-13(10)18(19)20/h1-6H,7-8H2
InChIKeyHJEODOYWKRCZKQ-UHFFFAOYSA-N
MW346.60 g/mol
LogP5.22
Rot. Bonds5

About 1-chloro-3-(chloromethyl)-2-[(2-chloro-6-nitrophenyl)methoxy]benzene

1-chloro-3-(chloromethyl)-2-[(2-chloro-6-nitrophenyl)methoxy]benzene (PubChem CID 115956582) has the molecular formula C14H10Cl3NO3 and a molecular weight of 346.60 g/mol. Its IUPAC name is 1-chloro-3-(chloromethyl)-2-[(2-chloro-6-nitrophenyl)methoxy]benzene.

Molecular Properties

Compound Name1-chloro-3-(chloromethyl)-2-[(2-chloro-6-nitrophenyl)methoxy]benzene
PubChem CID115956582
Molecular FormulaC14H10Cl3NO3
Molecular Weight346.60 g/mol
Exact Mass344.97
IUPAC Name1-chloro-3-(chloromethyl)-2-[(2-chloro-6-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1cccc(Cl)c1COc1c(Cl)cccc1CCl
InChIInChI=1S/C14H10Cl3NO3/c15-7-9-3-1-5-12(17)14(9)21-8-10-11(16)4-2-6-13(10)18(19)20/h1-6H,7-8H2
InChIKeyHJEODOYWKRCZKQ-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

1-chloro-3-(chloromethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]benzene
CID 115956577
1-chloro-3-nitro-2-(phenoxymethyl)benzene
CID 64765077
1-chloro-2-(chloromethoxy)-3-nitrobenzene
CID 107715606
1-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-2-methyl-3-nitrobenzene
CID 115956758
1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-nitrobenzene
CID 107691151
2-[(3-bromo-4-fluorophenoxy)methyl]-1-chloro-3-nitrobenzene
CID 83232062
3-[(2-chloro-6-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63746936
3-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde
CID 60722583
3-[(2-chloro-6-nitrophenoxy)methyl]pyridin-2-amine
CID 107718707
[2-[(2-chloro-6-nitrophenyl)methoxy]-5-methylphenyl]methanamine
CID 63745768
1-[4-[(2-chloro-6-nitrophenyl)methoxy]phenyl]ethanamine
CID 63746767
3-chloro-4-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde
CID 63746153

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(chloromethyl)-2-[(2-chloro-6-nitrophenyl)methoxy]benzene?
The IUPAC name of 1-chloro-3-(chloromethyl)-2-[(2-chloro-6-nitrophenyl)methoxy]benzene (CID 115956582) is 1-chloro-3-(chloromethyl)-2-[(2-chloro-6-nitrophenyl)methoxy]benzene.
What is the SMILES notation for 1-chloro-3-(chloromethyl)-2-[(2-chloro-6-nitrophenyl)methoxy]benzene?
The canonical SMILES for 1-chloro-3-(chloromethyl)-2-[(2-chloro-6-nitrophenyl)methoxy]benzene is O=[N+]([O-])c1cccc(Cl)c1COc1c(Cl)cccc1CCl.
What is the InChIKey of 1-chloro-3-(chloromethyl)-2-[(2-chloro-6-nitrophenyl)methoxy]benzene?
The InChIKey is HJEODOYWKRCZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3NO3/c15-7-9-3-1-5-12(17)14(9)21-8-10-11(16)4-2-6-13(10)18(19)20/h1-6H,7-8H2.
What are the key properties of 1-chloro-3-(chloromethyl)-2-[(2-chloro-6-nitrophenyl)methoxy]benzene?
1-chloro-3-(chloromethyl)-2-[(2-chloro-6-nitrophenyl)methoxy]benzene 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 1-chloro-3-(chloromethyl)-2-[(2-chloro-6-nitrophenyl)methoxy]benzene is sourced from PubChem (CID 115956582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).