3-bromo-1-(3-methyl-2-nitrophenoxy)spiro[3.4]octane

C15H18BrNO3 — CID 66345981

IUPAC3-bromo-1-(3-methyl-2-nitrophenoxy)spiro[3.4]octane
SMILESCc1cccc(OC2CC(Br)C23CCCC3)c1[N+](=O)[O-]
InChIInChI=1S/C15H18BrNO3/c1-10-5-4-6-11(14(10)17(18)19)20-13-9-12(16)15(13)7-2-3-8-15/h4-6,12-13H,2-3,7-9H2,1H3
InChIKeyPDHHAYIXUWFUSL-UHFFFAOYSA-N
MW340.22 g/mol
LogP4.38
Rot. Bonds3

About 3-bromo-1-(3-methyl-2-nitrophenoxy)spiro[3.4]octane

3-bromo-1-(3-methyl-2-nitrophenoxy)spiro[3.4]octane (PubChem CID 66345981) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 3-bromo-1-(3-methyl-2-nitrophenoxy)spiro[3.4]octane.

Molecular Properties

Compound Name3-bromo-1-(3-methyl-2-nitrophenoxy)spiro[3.4]octane
PubChem CID66345981
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name3-bromo-1-(3-methyl-2-nitrophenoxy)spiro[3.4]octane
SMILESCc1cccc(OC2CC(Br)C23CCCC3)c1[N+](=O)[O-]
InChIInChI=1S/C15H18BrNO3/c1-10-5-4-6-11(14(10)17(18)19)20-13-9-12(16)15(13)7-2-3-8-15/h4-6,12-13H,2-3,7-9H2,1H3
InChIKeyPDHHAYIXUWFUSL-UHFFFAOYSA-N
XLogP4.38
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 54.38
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-(2,3-dimethylphenoxy)spiro[3.6]decane
CID 66344194
3-bromo-1-(5-methyl-2-nitrophenoxy)spiro[3.5]nonane
CID 66346570
3-bromo-1-(2-fluoro-6-nitrophenoxy)spiro[3.4]octane
CID 104832519
3-bromo-1-(2,3-difluorophenoxy)spiro[3.4]octane
CID 66343922
3-bromo-1-(2-ethylphenoxy)spiro[3.6]decane
CID 66344082
2,2-dimethyl-3-(3-methyl-2-nitrophenoxy)-N-propylcyclobutan-1-amine
CID 66358081
3-bromo-1-(2-chlorophenoxy)spiro[3.5]nonane
CID 66344838
3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane
CID 66345741
3-(3-methyl-2-nitrophenoxy)cyclopentan-1-one
CID 79643567
3-bromo-1-(2-chloro-5-methylphenoxy)spiro[3.5]nonane
CID 66345352
3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane
CID 66346111

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-methyl-2-nitrophenoxy)spiro[3.4]octane?
The IUPAC name of 3-bromo-1-(3-methyl-2-nitrophenoxy)spiro[3.4]octane (CID 66345981) is 3-bromo-1-(3-methyl-2-nitrophenoxy)spiro[3.4]octane.
What is the SMILES notation for 3-bromo-1-(3-methyl-2-nitrophenoxy)spiro[3.4]octane?
The canonical SMILES for 3-bromo-1-(3-methyl-2-nitrophenoxy)spiro[3.4]octane is Cc1cccc(OC2CC(Br)C23CCCC3)c1[N+](=O)[O-].
What is the InChIKey of 3-bromo-1-(3-methyl-2-nitrophenoxy)spiro[3.4]octane?
The InChIKey is PDHHAYIXUWFUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-10-5-4-6-11(14(10)17(18)19)20-13-9-12(16)15(13)7-2-3-8-15/h4-6,12-13H,2-3,7-9H2,1H3.
What are the key properties of 3-bromo-1-(3-methyl-2-nitrophenoxy)spiro[3.4]octane?
3-bromo-1-(3-methyl-2-nitrophenoxy)spiro[3.4]octane has a molecular weight of 340.22 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-methyl-2-nitrophenoxy)spiro[3.4]octane is sourced from PubChem (CID 66345981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).