2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)ethanone

C9H16BrNO2 — CID 107404072

IUPAC2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
SMILESCC1(O)CCCN(C(=O)CBr)CC1
InChIInChI=1S/C9H16BrNO2/c1-9(13)3-2-5-11(6-4-9)8(12)7-10/h13H,2-7H2,1H3
InChIKeySGRKZTRONNCSID-UHFFFAOYSA-N
MW250.14 g/mol
LogP1.14
Rot. Bonds1

About 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)ethanone

2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)ethanone (PubChem CID 107404072) has the molecular formula C9H16BrNO2 and a molecular weight of 250.14 g/mol. Its IUPAC name is 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
PubChem CID107404072
Molecular FormulaC9H16BrNO2
Molecular Weight250.14 g/mol
Exact Mass249.04
IUPAC Name2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
SMILESCC1(O)CCCN(C(=O)CBr)CC1
InChIInChI=1S/C9H16BrNO2/c1-9(13)3-2-5-11(6-4-9)8(12)7-10/h13H,2-7H2,1H3
InChIKeySGRKZTRONNCSID-UHFFFAOYSA-N
XLogP1.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The IUPAC name of 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)ethanone (CID 107404072) is 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The canonical SMILES for 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)ethanone is CC1(O)CCCN(C(=O)CBr)CC1.
What is the InChIKey of 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
The InChIKey is SGRKZTRONNCSID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO2/c1-9(13)3-2-5-11(6-4-9)8(12)7-10/h13H,2-7H2,1H3.
What are the key properties of 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)ethanone?
2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)ethanone has a molecular weight of 250.14 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)ethanone is sourced from PubChem (CID 107404072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).