3-(4-bromo-2-nitrophenoxy)-1-oxa-8-azaspiro[4.5]decane

C14H17BrN2O4 — CID 102930414

IUPAC3-(4-bromo-2-nitrophenoxy)-1-oxa-8-azaspiro[4.5]decane
SMILESO=[N+]([O-])c1cc(Br)ccc1OC1COC2(CCNCC2)C1
InChIInChI=1S/C14H17BrN2O4/c15-10-1-2-13(12(7-10)17(18)19)21-11-8-14(20-9-11)3-5-16-6-4-14/h1-2,7,11,16H,3-6,8-9H2
InChIKeyBMHBCGLOTWRNRY-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.65
Rot. Bonds3

About 3-(4-bromo-2-nitrophenoxy)-1-oxa-8-azaspiro[4.5]decane

3-(4-bromo-2-nitrophenoxy)-1-oxa-8-azaspiro[4.5]decane (PubChem CID 102930414) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 3-(4-bromo-2-nitrophenoxy)-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name3-(4-bromo-2-nitrophenoxy)-1-oxa-8-azaspiro[4.5]decane
PubChem CID102930414
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name3-(4-bromo-2-nitrophenoxy)-1-oxa-8-azaspiro[4.5]decane
SMILESO=[N+]([O-])c1cc(Br)ccc1OC1COC2(CCNCC2)C1
InChIInChI=1S/C14H17BrN2O4/c15-10-1-2-13(12(7-10)17(18)19)21-11-8-14(20-9-11)3-5-16-6-4-14/h1-2,7,11,16H,3-6,8-9H2
InChIKeyBMHBCGLOTWRNRY-UHFFFAOYSA-N
XLogP2.65
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-bromo-1-cyclobutyloxy-2-nitrobenzene
CID 62141791
4-bromo-1-(3,4-dimethylcyclohexyl)oxy-2-nitrobenzene
CID 64745600
1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane
CID 66344136
3-fluoro-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)benzonitrile
CID 102930597
3-(4-bromo-2-nitrophenoxy)cyclohexan-1-amine
CID 79465222
3-nitro-4-(5-oxaspiro[3.5]nonan-8-yloxy)benzaldehyde
CID 79901928
2-bromo-4-(1-oxa-8-azaspiro[4.5]decan-3-yloxy)benzonitrile
CID 107281588
4-(2,4-dinitrophenoxy)piperidine
CID 62342248
3-(4-bromo-2-nitrophenoxy)spiro[3.4]octan-1-amine
CID 66350966
(3S)-3-(4-fluorophenoxy)-1-oxa-8-azaspiro[4.5]decane
CID 124938709
2-[(4-bromo-2-nitrophenoxy)methyl]oxirane
CID 65430510
3-[(5-bromo-3-methyl-2-pyridinyl)oxy]-1-oxa-8-azaspiro[4.5]decane
CID 102930435

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitrophenoxy)-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 3-(4-bromo-2-nitrophenoxy)-1-oxa-8-azaspiro[4.5]decane (CID 102930414) is 3-(4-bromo-2-nitrophenoxy)-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 3-(4-bromo-2-nitrophenoxy)-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 3-(4-bromo-2-nitrophenoxy)-1-oxa-8-azaspiro[4.5]decane is O=[N+]([O-])c1cc(Br)ccc1OC1COC2(CCNCC2)C1.
What is the InChIKey of 3-(4-bromo-2-nitrophenoxy)-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is BMHBCGLOTWRNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c15-10-1-2-13(12(7-10)17(18)19)21-11-8-14(20-9-11)3-5-16-6-4-14/h1-2,7,11,16H,3-6,8-9H2.
What are the key properties of 3-(4-bromo-2-nitrophenoxy)-1-oxa-8-azaspiro[4.5]decane?
3-(4-bromo-2-nitrophenoxy)-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 357.20 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-nitrophenoxy)-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 102930414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).