3-(2-bromo-5-nitrophenoxy)oxane

C11H12BrNO4 — CID 107138050

IUPAC3-(2-bromo-5-nitrophenoxy)oxane
SMILESO=[N+]([O-])c1ccc(Br)c(OC2CCCOC2)c1
InChIInChI=1S/C11H12BrNO4/c12-10-4-3-8(13(14)15)6-11(10)17-9-2-1-5-16-7-9/h3-4,6,9H,1-2,5,7H2
InChIKeyVJJKZESTOLRBLK-UHFFFAOYSA-N
MW302.12 g/mol
LogP2.92
Rot. Bonds3

About 3-(2-bromo-5-nitrophenoxy)oxane

3-(2-bromo-5-nitrophenoxy)oxane (PubChem CID 107138050) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 3-(2-bromo-5-nitrophenoxy)oxane.

Molecular Properties

Compound Name3-(2-bromo-5-nitrophenoxy)oxane
PubChem CID107138050
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name3-(2-bromo-5-nitrophenoxy)oxane
SMILESO=[N+]([O-])c1ccc(Br)c(OC2CCCOC2)c1
InChIInChI=1S/C11H12BrNO4/c12-10-4-3-8(13(14)15)6-11(10)17-9-2-1-5-16-7-9/h3-4,6,9H,1-2,5,7H2
InChIKeyVJJKZESTOLRBLK-UHFFFAOYSA-N
XLogP2.92
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 52.92
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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Related Compounds

1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone
CID 63556464
5-bromo-2-(oxan-3-yloxy)benzaldehyde
CID 107134803
3-(2-bromo-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carbonitrile
CID 103012159
3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine
CID 103013152
(3S)-3-(2-bromo-5-fluorophenoxy)oxolane
CID 118590561
1-bromo-2-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene
CID 103013125
N-(2-methoxy-4-nitrophenyl)oxepan-4-amine
CID 65081486
[3-bromo-4-(oxan-3-yloxy)phenyl]methanol
CID 107135061
2-cyclobutyloxy-N,N-dimethyl-5-nitroaniline
CID 170769157
5-nitro-2-(oxetan-3-yloxy)benzonitrile
CID 86704472
4-(2-chloro-4-nitrophenoxy)oxane
CID 177179257
4-(2-bromo-4-nitrophenoxy)piperidine
CID 62347639

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-nitrophenoxy)oxane?
The IUPAC name of 3-(2-bromo-5-nitrophenoxy)oxane (CID 107138050) is 3-(2-bromo-5-nitrophenoxy)oxane.
What is the SMILES notation for 3-(2-bromo-5-nitrophenoxy)oxane?
The canonical SMILES for 3-(2-bromo-5-nitrophenoxy)oxane is O=[N+]([O-])c1ccc(Br)c(OC2CCCOC2)c1.
What is the InChIKey of 3-(2-bromo-5-nitrophenoxy)oxane?
The InChIKey is VJJKZESTOLRBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c12-10-4-3-8(13(14)15)6-11(10)17-9-2-1-5-16-7-9/h3-4,6,9H,1-2,5,7H2.
What are the key properties of 3-(2-bromo-5-nitrophenoxy)oxane?
3-(2-bromo-5-nitrophenoxy)oxane has a molecular weight of 302.12 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-nitrophenoxy)oxane is sourced from PubChem (CID 107138050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).