1-chloro-2-(chloromethoxy)-3-nitrobenzene

C7H5Cl2NO3 — CID 107715606

IUPAC1-chloro-2-(chloromethoxy)-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Cl)c1OCCl
InChIInChI=1S/C7H5Cl2NO3/c8-4-13-7-5(9)2-1-3-6(7)10(11)12/h1-3H,4H2
InChIKeyBJAQIIMZOSMCEB-UHFFFAOYSA-N
MW222.03 g/mol
LogP2.82
Rot. Bonds3

About 1-chloro-2-(chloromethoxy)-3-nitrobenzene

1-chloro-2-(chloromethoxy)-3-nitrobenzene (PubChem CID 107715606) has the molecular formula C7H5Cl2NO3 and a molecular weight of 222.03 g/mol. Its IUPAC name is 1-chloro-2-(chloromethoxy)-3-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2-(chloromethoxy)-3-nitrobenzene
PubChem CID107715606
Molecular FormulaC7H5Cl2NO3
Molecular Weight222.03 g/mol
Exact Mass220.96
IUPAC Name1-chloro-2-(chloromethoxy)-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Cl)c1OCCl
InChIInChI=1S/C7H5Cl2NO3/c8-4-13-7-5(9)2-1-3-6(7)10(11)12/h1-3H,4H2
InChIKeyBJAQIIMZOSMCEB-UHFFFAOYSA-N
XLogP2.82
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.03
LogP ≤ 52.82
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-(2-chloro-6-nitrophenoxy)propan-2-one
CID 103764387
2-(2-azidoethoxy)-1-chloro-3-nitrobenzene
CID 107718111
3-[(2-chloro-6-nitrophenoxy)methyl]pentan-3-ol
CID 103931748
2-(2-chloro-6-nitrophenoxy)ethanimidamide
CID 107717032
3-[(2-chloro-6-nitrophenoxy)methyl]pyridin-2-amine
CID 107718707
1-(2-chloro-6-nitrophenoxy)-3-methylpentan-2-one
CID 103864101
2-(2-chloro-6-nitrophenoxy)-1-(3-chlorophenyl)ethanone
CID 103764433
1-chloro-3-(chloromethyl)-2-[(2-chloro-6-nitrophenyl)methoxy]benzene
CID 115956582
(2R)-2-[(2-chloro-6-nitrophenoxy)methyl]pyrrolidine
CID 107716862
2-amino-4-(2-chloro-6-nitrophenoxy)-2-methylbutanoic acid
CID 107718459
3-bromo-5-[(2-chloro-6-nitrophenoxy)methyl]pyridine
CID 103764410
(2-chloro-6-nitrophenyl) butane-1-sulfonate
CID 54565215

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethoxy)-3-nitrobenzene?
The IUPAC name of 1-chloro-2-(chloromethoxy)-3-nitrobenzene (CID 107715606) is 1-chloro-2-(chloromethoxy)-3-nitrobenzene.
What is the SMILES notation for 1-chloro-2-(chloromethoxy)-3-nitrobenzene?
The canonical SMILES for 1-chloro-2-(chloromethoxy)-3-nitrobenzene is O=[N+]([O-])c1cccc(Cl)c1OCCl.
What is the InChIKey of 1-chloro-2-(chloromethoxy)-3-nitrobenzene?
The InChIKey is BJAQIIMZOSMCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2NO3/c8-4-13-7-5(9)2-1-3-6(7)10(11)12/h1-3H,4H2.
What are the key properties of 1-chloro-2-(chloromethoxy)-3-nitrobenzene?
1-chloro-2-(chloromethoxy)-3-nitrobenzene has a molecular weight of 222.03 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(chloromethoxy)-3-nitrobenzene is sourced from PubChem (CID 107715606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).