1-(dichloromethyl)-4-nitrobenzene

C7H5Cl2NO2 — CID 728683

IUPAC1-(dichloromethyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C(Cl)Cl)cc1
InChIInChI=1S/C7H5Cl2NO2/c8-7(9)5-1-3-6(4-2-5)10(11)12/h1-4,7H
InChIKeyKWWRZTBCOVYCIU-UHFFFAOYSA-N
MW206.03 g/mol
LogP3.07
Rot. Bonds2

About 1-(dichloromethyl)-4-nitrobenzene

1-(dichloromethyl)-4-nitrobenzene (PubChem CID 728683) has the molecular formula C7H5Cl2NO2 and a molecular weight of 206.03 g/mol. Its IUPAC name is 1-(dichloromethyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(dichloromethyl)-4-nitrobenzene
PubChem CID728683
Molecular FormulaC7H5Cl2NO2
Molecular Weight206.03 g/mol
Exact Mass204.97
IUPAC Name1-(dichloromethyl)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(C(Cl)Cl)cc1
InChIInChI=1S/C7H5Cl2NO2/c8-7(9)5-1-3-6(4-2-5)10(11)12/h1-4,7H
InChIKeyKWWRZTBCOVYCIU-UHFFFAOYSA-N
XLogP3.07
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.03
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1-(dichloromethyl)-4-nitrobenzene?
The IUPAC name of 1-(dichloromethyl)-4-nitrobenzene (CID 728683) is 1-(dichloromethyl)-4-nitrobenzene.
What is the SMILES notation for 1-(dichloromethyl)-4-nitrobenzene?
The canonical SMILES for 1-(dichloromethyl)-4-nitrobenzene is O=[N+]([O-])c1ccc(C(Cl)Cl)cc1.
What is the InChIKey of 1-(dichloromethyl)-4-nitrobenzene?
The InChIKey is KWWRZTBCOVYCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Cl2NO2/c8-7(9)5-1-3-6(4-2-5)10(11)12/h1-4,7H.
What are the key properties of 1-(dichloromethyl)-4-nitrobenzene?
1-(dichloromethyl)-4-nitrobenzene has a molecular weight of 206.03 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dichloromethyl)-4-nitrobenzene is sourced from PubChem (CID 728683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).