3-bromo-1-(5-methyl-2-nitrophenoxy)spiro[3.5]nonane

C16H20BrNO3 — CID 66346570

IUPAC3-bromo-1-(5-methyl-2-nitrophenoxy)spiro[3.5]nonane
SMILESCc1ccc([N+](=O)[O-])c(OC2CC(Br)C23CCCCC3)c1
InChIInChI=1S/C16H20BrNO3/c1-11-5-6-12(18(19)20)13(9-11)21-15-10-14(17)16(15)7-3-2-4-8-16/h5-6,9,14-15H,2-4,7-8,10H2,1H3
InChIKeyBKWXLDGRIVIUFB-UHFFFAOYSA-N
MW354.24 g/mol
LogP4.77
Rot. Bonds3

About 3-bromo-1-(5-methyl-2-nitrophenoxy)spiro[3.5]nonane

3-bromo-1-(5-methyl-2-nitrophenoxy)spiro[3.5]nonane (PubChem CID 66346570) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 3-bromo-1-(5-methyl-2-nitrophenoxy)spiro[3.5]nonane.

Molecular Properties

Compound Name3-bromo-1-(5-methyl-2-nitrophenoxy)spiro[3.5]nonane
PubChem CID66346570
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name3-bromo-1-(5-methyl-2-nitrophenoxy)spiro[3.5]nonane
SMILESCc1ccc([N+](=O)[O-])c(OC2CC(Br)C23CCCCC3)c1
InChIInChI=1S/C16H20BrNO3/c1-11-5-6-12(18(19)20)13(9-11)21-15-10-14(17)16(15)7-3-2-4-8-16/h5-6,9,14-15H,2-4,7-8,10H2,1H3
InChIKeyBKWXLDGRIVIUFB-UHFFFAOYSA-N
XLogP4.77
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-bromo-1-(2-methyl-3-nitrophenoxy)spiro[3.5]nonane
CID 66345775
3-bromo-1-(2-chloro-5-methylphenoxy)spiro[3.5]nonane
CID 66345352
3-bromo-1-(3-methyl-2-nitrophenoxy)spiro[3.4]octane
CID 66345981
3-(5-fluoro-2-nitrophenoxy)spiro[3.5]nonan-1-amine
CID 66357950
3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane
CID 66345741
3-(2-nitrophenoxy)spiro[3.5]nonan-1-ol
CID 66366465
3-bromo-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane
CID 104832519
2-ethyl-2-methyl-3-(5-methyl-2-nitrophenoxy)cyclobutan-1-amine
CID 66357396
1-(5-methyl-2-nitrophenoxy)cyclopentan-1-ol
CID 67786788
3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane
CID 66346111
3-bromo-1-(2,3-dimethylphenoxy)spiro[3.6]decane
CID 66344194
1-(4-bromo-2-nitrophenoxy)-3-chlorospiro[3.4]octane
CID 66344136

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(5-methyl-2-nitrophenoxy)spiro[3.5]nonane?
The IUPAC name of 3-bromo-1-(5-methyl-2-nitrophenoxy)spiro[3.5]nonane (CID 66346570) is 3-bromo-1-(5-methyl-2-nitrophenoxy)spiro[3.5]nonane.
What is the SMILES notation for 3-bromo-1-(5-methyl-2-nitrophenoxy)spiro[3.5]nonane?
The canonical SMILES for 3-bromo-1-(5-methyl-2-nitrophenoxy)spiro[3.5]nonane is Cc1ccc([N+](=O)[O-])c(OC2CC(Br)C23CCCCC3)c1.
What is the InChIKey of 3-bromo-1-(5-methyl-2-nitrophenoxy)spiro[3.5]nonane?
The InChIKey is BKWXLDGRIVIUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-11-5-6-12(18(19)20)13(9-11)21-15-10-14(17)16(15)7-3-2-4-8-16/h5-6,9,14-15H,2-4,7-8,10H2,1H3.
What are the key properties of 3-bromo-1-(5-methyl-2-nitrophenoxy)spiro[3.5]nonane?
3-bromo-1-(5-methyl-2-nitrophenoxy)spiro[3.5]nonane has a molecular weight of 354.24 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(5-methyl-2-nitrophenoxy)spiro[3.5]nonane is sourced from PubChem (CID 66346570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).