5-chloro-2-(difluoromethoxy)-1-methyl-3-nitrobenzene

C8H6ClF2NO3 — CID 134629633

IUPAC5-chloro-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
SMILESCc1cc(Cl)cc([N+](=O)[O-])c1OC(F)F
InChIInChI=1S/C8H6ClF2NO3/c1-4-2-5(9)3-6(12(13)14)7(4)15-8(10)11/h2-3,8H,1H3
InChIKeyWASDCFVSXXYGLG-UHFFFAOYSA-N
MW237.59 g/mol
LogP3.16
Rot. Bonds3

About 5-chloro-2-(difluoromethoxy)-1-methyl-3-nitrobenzene

5-chloro-2-(difluoromethoxy)-1-methyl-3-nitrobenzene (PubChem CID 134629633) has the molecular formula C8H6ClF2NO3 and a molecular weight of 237.59 g/mol. Its IUPAC name is 5-chloro-2-(difluoromethoxy)-1-methyl-3-nitrobenzene.

Molecular Properties

Compound Name5-chloro-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
PubChem CID134629633
Molecular FormulaC8H6ClF2NO3
Molecular Weight237.59 g/mol
Exact Mass237.00
IUPAC Name5-chloro-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
SMILESCc1cc(Cl)cc([N+](=O)[O-])c1OC(F)F
InChIInChI=1S/C8H6ClF2NO3/c1-4-2-5(9)3-6(12(13)14)7(4)15-8(10)11/h2-3,8H,1H3
InChIKeyWASDCFVSXXYGLG-UHFFFAOYSA-N
XLogP3.16
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.59
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 5-chloro-2-(difluoromethoxy)-1-methyl-3-nitrobenzene?
The IUPAC name of 5-chloro-2-(difluoromethoxy)-1-methyl-3-nitrobenzene (CID 134629633) is 5-chloro-2-(difluoromethoxy)-1-methyl-3-nitrobenzene.
What is the SMILES notation for 5-chloro-2-(difluoromethoxy)-1-methyl-3-nitrobenzene?
The canonical SMILES for 5-chloro-2-(difluoromethoxy)-1-methyl-3-nitrobenzene is Cc1cc(Cl)cc([N+](=O)[O-])c1OC(F)F.
What is the InChIKey of 5-chloro-2-(difluoromethoxy)-1-methyl-3-nitrobenzene?
The InChIKey is WASDCFVSXXYGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF2NO3/c1-4-2-5(9)3-6(12(13)14)7(4)15-8(10)11/h2-3,8H,1H3.
What are the key properties of 5-chloro-2-(difluoromethoxy)-1-methyl-3-nitrobenzene?
5-chloro-2-(difluoromethoxy)-1-methyl-3-nitrobenzene has a molecular weight of 237.59 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(difluoromethoxy)-1-methyl-3-nitrobenzene is sourced from PubChem (CID 134629633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).