4-(3-chloro-5-nitrophenoxy)oxane

C11H12ClNO4 — CID 146628028

IUPAC4-(3-chloro-5-nitrophenoxy)oxane
SMILESO=[N+]([O-])c1cc(Cl)cc(OC2CCOCC2)c1
InChIInChI=1S/C11H12ClNO4/c12-8-5-9(13(14)15)7-11(6-8)17-10-1-3-16-4-2-10/h5-7,10H,1-4H2
InChIKeyBLKIJNJGIOBTCL-UHFFFAOYSA-N
MW257.67 g/mol
LogP2.81
Rot. Bonds3

About 4-(3-chloro-5-nitrophenoxy)oxane

4-(3-chloro-5-nitrophenoxy)oxane (PubChem CID 146628028) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is 4-(3-chloro-5-nitrophenoxy)oxane.

Molecular Properties

Compound Name4-(3-chloro-5-nitrophenoxy)oxane
PubChem CID146628028
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Name4-(3-chloro-5-nitrophenoxy)oxane
SMILESO=[N+]([O-])c1cc(Cl)cc(OC2CCOCC2)c1
InChIInChI=1S/C11H12ClNO4/c12-8-5-9(13(14)15)7-11(6-8)17-10-1-3-16-4-2-10/h5-7,10H,1-4H2
InChIKeyBLKIJNJGIOBTCL-UHFFFAOYSA-N
XLogP2.81
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(3-chloro-5-nitrophenoxy)oxane?
The IUPAC name of 4-(3-chloro-5-nitrophenoxy)oxane (CID 146628028) is 4-(3-chloro-5-nitrophenoxy)oxane.
What is the SMILES notation for 4-(3-chloro-5-nitrophenoxy)oxane?
The canonical SMILES for 4-(3-chloro-5-nitrophenoxy)oxane is O=[N+]([O-])c1cc(Cl)cc(OC2CCOCC2)c1.
What is the InChIKey of 4-(3-chloro-5-nitrophenoxy)oxane?
The InChIKey is BLKIJNJGIOBTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c12-8-5-9(13(14)15)7-11(6-8)17-10-1-3-16-4-2-10/h5-7,10H,1-4H2.
What are the key properties of 4-(3-chloro-5-nitrophenoxy)oxane?
4-(3-chloro-5-nitrophenoxy)oxane has a molecular weight of 257.67 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-5-nitrophenoxy)oxane is sourced from PubChem (CID 146628028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).