3-bromo-8-methylazocan-2-one

C8H14BrNO — CID 23322544

IUPAC3-bromo-8-methylazocan-2-one
SMILESCC1CCCCC(Br)C(=O)N1
InChIInChI=1S/C8H14BrNO/c1-6-4-2-3-5-7(9)8(11)10-6/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyNTFPITURSPJYPB-UHFFFAOYSA-N
MW220.11 g/mol
LogP1.83
Rot. Bonds

About 3-bromo-8-methylazocan-2-one

3-bromo-8-methylazocan-2-one (PubChem CID 23322544) has the molecular formula C8H14BrNO and a molecular weight of 220.11 g/mol. Its IUPAC name is 3-bromo-8-methylazocan-2-one.

Molecular Properties

Compound Name3-bromo-8-methylazocan-2-one
PubChem CID23322544
Molecular FormulaC8H14BrNO
Molecular Weight220.11 g/mol
Exact Mass219.03
IUPAC Name3-bromo-8-methylazocan-2-one
SMILESCC1CCCCC(Br)C(=O)N1
InChIInChI=1S/C8H14BrNO/c1-6-4-2-3-5-7(9)8(11)10-6/h6-7H,2-5H2,1H3,(H,10,11)
InChIKeyNTFPITURSPJYPB-UHFFFAOYSA-N
XLogP1.83
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.11
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-methylazocan-2-one?
The IUPAC name of 3-bromo-8-methylazocan-2-one (CID 23322544) is 3-bromo-8-methylazocan-2-one.
What is the SMILES notation for 3-bromo-8-methylazocan-2-one?
The canonical SMILES for 3-bromo-8-methylazocan-2-one is CC1CCCCC(Br)C(=O)N1.
What is the InChIKey of 3-bromo-8-methylazocan-2-one?
The InChIKey is NTFPITURSPJYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BrNO/c1-6-4-2-3-5-7(9)8(11)10-6/h6-7H,2-5H2,1H3,(H,10,11).
What are the key properties of 3-bromo-8-methylazocan-2-one?
3-bromo-8-methylazocan-2-one has a molecular weight of 220.11 g/mol, XLogP of 1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-methylazocan-2-one is sourced from PubChem (CID 23322544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).