1-(2,6-dibromo-4-nitrophenoxy)spiro[3.4]octan-3-one

C14H13Br2NO4 — CID 66368901

IUPAC1-(2,6-dibromo-4-nitrophenoxy)spiro[3.4]octan-3-one
SMILESO=C1CC(Oc2c(Br)cc([N+](=O)[O-])cc2Br)C12CCCC2
InChIInChI=1S/C14H13Br2NO4/c15-9-5-8(17(19)20)6-10(16)13(9)21-12-7-11(18)14(12)3-1-2-4-14/h5-6,12H,1-4,7H2
InChIKeyFGDYXKIPRNIWHG-UHFFFAOYSA-N
MW419.07 g/mol
LogP4.40
Rot. Bonds3

About 1-(2,6-dibromo-4-nitrophenoxy)spiro[3.4]octan-3-one

1-(2,6-dibromo-4-nitrophenoxy)spiro[3.4]octan-3-one (PubChem CID 66368901) has the molecular formula C14H13Br2NO4 and a molecular weight of 419.07 g/mol. Its IUPAC name is 1-(2,6-dibromo-4-nitrophenoxy)spiro[3.4]octan-3-one.

Molecular Properties

Compound Name1-(2,6-dibromo-4-nitrophenoxy)spiro[3.4]octan-3-one
PubChem CID66368901
Molecular FormulaC14H13Br2NO4
Molecular Weight419.07 g/mol
Exact Mass416.92
IUPAC Name1-(2,6-dibromo-4-nitrophenoxy)spiro[3.4]octan-3-one
SMILESO=C1CC(Oc2c(Br)cc([N+](=O)[O-])cc2Br)C12CCCC2
InChIInChI=1S/C14H13Br2NO4/c15-9-5-8(17(19)20)6-10(16)13(9)21-12-7-11(18)14(12)3-1-2-4-14/h5-6,12H,1-4,7H2
InChIKeyFGDYXKIPRNIWHG-UHFFFAOYSA-N
XLogP4.40
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.07
LogP ≤ 54.40
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-(4-bromo-2,5-dichlorophenoxy)spiro[3.4]octan-3-one
CID 107662241
1-(3-fluoro-4-nitrophenoxy)spiro[3.5]nonan-3-one
CID 66367673
1-(2,6-difluorophenoxy)spiro[3.4]octan-3-one
CID 81267991
1-(4-bromo-3-methylphenoxy)spiro[3.4]octan-3-one
CID 83134532
3-(2,6-dibromo-4-nitrophenoxy)cyclobutan-1-amine
CID 66349811
1-[(6-methyl-2-nitro-3-pyridinyl)oxy]spiro[3.4]octan-3-one
CID 66368488
1-(5-bromo-2-fluorophenoxy)spiro[3.6]decan-3-one
CID 114677185
1-phenoxyspiro[3.5]nonan-3-one
CID 66368840
3-(2,6-dibromo-4-nitrophenoxy)-2-methoxycyclobutan-1-amine
CID 104674789
3-(2-bromo-5-nitrophenoxy)-2,2-diethylcyclobutan-1-one
CID 103013102
4-chloro-6-(2,6-dibromo-4-nitrophenoxy)pyrimidin-2-amine
CID 80740183
1-cyclopentyl-2-(2,6-dibromo-4-nitrophenoxy)ethanone
CID 104751996

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dibromo-4-nitrophenoxy)spiro[3.4]octan-3-one?
The IUPAC name of 1-(2,6-dibromo-4-nitrophenoxy)spiro[3.4]octan-3-one (CID 66368901) is 1-(2,6-dibromo-4-nitrophenoxy)spiro[3.4]octan-3-one.
What is the SMILES notation for 1-(2,6-dibromo-4-nitrophenoxy)spiro[3.4]octan-3-one?
The canonical SMILES for 1-(2,6-dibromo-4-nitrophenoxy)spiro[3.4]octan-3-one is O=C1CC(Oc2c(Br)cc([N+](=O)[O-])cc2Br)C12CCCC2.
What is the InChIKey of 1-(2,6-dibromo-4-nitrophenoxy)spiro[3.4]octan-3-one?
The InChIKey is FGDYXKIPRNIWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2NO4/c15-9-5-8(17(19)20)6-10(16)13(9)21-12-7-11(18)14(12)3-1-2-4-14/h5-6,12H,1-4,7H2.
What are the key properties of 1-(2,6-dibromo-4-nitrophenoxy)spiro[3.4]octan-3-one?
1-(2,6-dibromo-4-nitrophenoxy)spiro[3.4]octan-3-one has a molecular weight of 419.07 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dibromo-4-nitrophenoxy)spiro[3.4]octan-3-one is sourced from PubChem (CID 66368901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).