4-(bromomethyl)-4-[(4-ethyl-2-nitrophenoxy)methyl]oxane

C15H20BrNO4 — CID 65004590

IUPAC4-(bromomethyl)-4-[(4-ethyl-2-nitrophenoxy)methyl]oxane
SMILESCCc1ccc(OCC2(CBr)CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20BrNO4/c1-2-12-3-4-14(13(9-12)17(18)19)21-11-15(10-16)5-7-20-8-6-15/h3-4,9H,2,5-8,10-11H2,1H3
InChIKeyIYLCIZPGAQLVBY-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.73
Rot. Bonds6

About 4-(bromomethyl)-4-[(4-ethyl-2-nitrophenoxy)methyl]oxane

4-(bromomethyl)-4-[(4-ethyl-2-nitrophenoxy)methyl]oxane (PubChem CID 65004590) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 4-(bromomethyl)-4-[(4-ethyl-2-nitrophenoxy)methyl]oxane.

Molecular Properties

Compound Name4-(bromomethyl)-4-[(4-ethyl-2-nitrophenoxy)methyl]oxane
PubChem CID65004590
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Name4-(bromomethyl)-4-[(4-ethyl-2-nitrophenoxy)methyl]oxane
SMILESCCc1ccc(OCC2(CBr)CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H20BrNO4/c1-2-12-3-4-14(13(9-12)17(18)19)21-11-15(10-16)5-7-20-8-6-15/h3-4,9H,2,5-8,10-11H2,1H3
InChIKeyIYLCIZPGAQLVBY-UHFFFAOYSA-N
XLogP3.73
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-(bromomethyl)-4-[(2-ethylphenoxy)methyl]oxane
CID 65004786
4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150
4-[[1-(bromomethyl)cyclopentyl]methoxy]-1-methoxy-2-nitrobenzene
CID 103201590
2-[[1-(bromomethyl)cyclopentyl]methoxy]-4-methyl-1-nitrobenzene
CID 65001287
1-[[1-(bromomethyl)cyclopentyl]methoxy]-4,5-dichloro-2-nitrobenzene
CID 107499504
4-ethyl-1-[(4-iodophenyl)methoxy]-2-nitrobenzene
CID 65490146
1-(4-ethyl-2-nitrophenoxy)propan-2-amine
CID 102689380
2-[[1-(bromomethyl)cyclobutyl]methoxy]-1-methyl-4-nitrobenzene
CID 65007790
4-ethyl-2-nitro-1-pent-4-ynoxybenzene
CID 112548324
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-methyl-4-nitrobenzene
CID 113369535
1-ethenoxy-4-ethyl-2-nitrobenzene
CID 66367399
1-(bromomethyl)-1-[(5-chloro-2-nitrophenoxy)methyl]cycloheptane
CID 65010311

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-[(4-ethyl-2-nitrophenoxy)methyl]oxane?
The IUPAC name of 4-(bromomethyl)-4-[(4-ethyl-2-nitrophenoxy)methyl]oxane (CID 65004590) is 4-(bromomethyl)-4-[(4-ethyl-2-nitrophenoxy)methyl]oxane.
What is the SMILES notation for 4-(bromomethyl)-4-[(4-ethyl-2-nitrophenoxy)methyl]oxane?
The canonical SMILES for 4-(bromomethyl)-4-[(4-ethyl-2-nitrophenoxy)methyl]oxane is CCc1ccc(OCC2(CBr)CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(bromomethyl)-4-[(4-ethyl-2-nitrophenoxy)methyl]oxane?
The InChIKey is IYLCIZPGAQLVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-2-12-3-4-14(13(9-12)17(18)19)21-11-15(10-16)5-7-20-8-6-15/h3-4,9H,2,5-8,10-11H2,1H3.
What are the key properties of 4-(bromomethyl)-4-[(4-ethyl-2-nitrophenoxy)methyl]oxane?
4-(bromomethyl)-4-[(4-ethyl-2-nitrophenoxy)methyl]oxane has a molecular weight of 358.23 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-[(4-ethyl-2-nitrophenoxy)methyl]oxane is sourced from PubChem (CID 65004590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).