2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one

C12H22BrNO2 — CID 107404069

IUPAC2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one
SMILESCC(C)C(Br)C(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C12H22BrNO2/c1-9(2)10(13)11(15)14-7-4-5-12(3,16)6-8-14/h9-10,16H,4-8H2,1-3H3
InChIKeyKGNQIJYVLUAYBE-UHFFFAOYSA-N
MW292.22 g/mol
LogP2.17
Rot. Bonds2

About 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one

2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one (PubChem CID 107404069) has the molecular formula C12H22BrNO2 and a molecular weight of 292.22 g/mol. Its IUPAC name is 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one
PubChem CID107404069
Molecular FormulaC12H22BrNO2
Molecular Weight292.22 g/mol
Exact Mass291.08
IUPAC Name2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one
SMILESCC(C)C(Br)C(=O)N1CCCC(C)(O)CC1
InChIInChI=1S/C12H22BrNO2/c1-9(2)10(13)11(15)14-7-4-5-12(3,16)6-8-14/h9-10,16H,4-8H2,1-3H3
InChIKeyKGNQIJYVLUAYBE-UHFFFAOYSA-N
XLogP2.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 52.17
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)-3-methylbutan-1-one?
The IUPAC name of 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one (CID 107404069) is 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one.
What is the SMILES notation for 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one?
The canonical SMILES for 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one is CC(C)C(Br)C(=O)N1CCCC(C)(O)CC1.
What is the InChIKey of 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one?
The InChIKey is KGNQIJYVLUAYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO2/c1-9(2)10(13)11(15)14-7-4-5-12(3,16)6-8-14/h9-10,16H,4-8H2,1-3H3.
What are the key properties of 2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one?
2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)-3-methylbutan-1-one has a molecular weight of 292.22 g/mol, XLogP of 2.17, 2 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)-3-methylbutan-1-one is sourced from PubChem (CID 107404069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).