2-[2-(4-bromo-5-methoxy-2-nitrophenyl)ethyl]-5-methyl-5-azaspiro[3.4]octane

C17H23BrN2O3 — CID 147793649

IUPAC2-[2-(4-bromo-5-methoxy-2-nitrophenyl)ethyl]-5-methyl-5-azaspiro[3.4]octane
SMILESCOc1cc(CCC2CC3(CCCN3C)C2)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C17H23BrN2O3/c1-19-7-3-6-17(19)10-12(11-17)4-5-13-8-16(23-2)14(18)9-15(13)20(21)22/h8-9,12H,3-7,10-11H2,1-2H3
InChIKeyHKDATDUYWYSUFY-UHFFFAOYSA-N
MW383.29 g/mol
LogP4.17
Rot. Bonds5

About 2-[2-(4-bromo-5-methoxy-2-nitrophenyl)ethyl]-5-methyl-5-azaspiro[3.4]octane

2-[2-(4-bromo-5-methoxy-2-nitrophenyl)ethyl]-5-methyl-5-azaspiro[3.4]octane (PubChem CID 147793649) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is 2-[2-(4-bromo-5-methoxy-2-nitrophenyl)ethyl]-5-methyl-5-azaspiro[3.4]octane.

Molecular Properties

Compound Name2-[2-(4-bromo-5-methoxy-2-nitrophenyl)ethyl]-5-methyl-5-azaspiro[3.4]octane
PubChem CID147793649
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Name2-[2-(4-bromo-5-methoxy-2-nitrophenyl)ethyl]-5-methyl-5-azaspiro[3.4]octane
SMILESCOc1cc(CCC2CC3(CCCN3C)C2)c([N+](=O)[O-])cc1Br
InChIInChI=1S/C17H23BrN2O3/c1-19-7-3-6-17(19)10-12(11-17)4-5-13-8-16(23-2)14(18)9-15(13)20(21)22/h8-9,12H,3-7,10-11H2,1-2H3
InChIKeyHKDATDUYWYSUFY-UHFFFAOYSA-N
XLogP4.17
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 54.17
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromo-5-methoxy-2-nitrophenyl)ethyl]-5-methyl-5-azaspiro[3.4]octane?
The IUPAC name of 2-[2-(4-bromo-5-methoxy-2-nitrophenyl)ethyl]-5-methyl-5-azaspiro[3.4]octane (CID 147793649) is 2-[2-(4-bromo-5-methoxy-2-nitrophenyl)ethyl]-5-methyl-5-azaspiro[3.4]octane.
What is the SMILES notation for 2-[2-(4-bromo-5-methoxy-2-nitrophenyl)ethyl]-5-methyl-5-azaspiro[3.4]octane?
The canonical SMILES for 2-[2-(4-bromo-5-methoxy-2-nitrophenyl)ethyl]-5-methyl-5-azaspiro[3.4]octane is COc1cc(CCC2CC3(CCCN3C)C2)c([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-[2-(4-bromo-5-methoxy-2-nitrophenyl)ethyl]-5-methyl-5-azaspiro[3.4]octane?
The InChIKey is HKDATDUYWYSUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c1-19-7-3-6-17(19)10-12(11-17)4-5-13-8-16(23-2)14(18)9-15(13)20(21)22/h8-9,12H,3-7,10-11H2,1-2H3.
What are the key properties of 2-[2-(4-bromo-5-methoxy-2-nitrophenyl)ethyl]-5-methyl-5-azaspiro[3.4]octane?
2-[2-(4-bromo-5-methoxy-2-nitrophenyl)ethyl]-5-methyl-5-azaspiro[3.4]octane has a molecular weight of 383.29 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromo-5-methoxy-2-nitrophenyl)ethyl]-5-methyl-5-azaspiro[3.4]octane is sourced from PubChem (CID 147793649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).