2-bromopropane;1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one

C16H26BrNO2 — CID 70611579

IUPAC2-bromopropane;1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one
SMILESCC(C)Br.CN1CCCCC(C2=CC(=O)CCC2)C1=O
InChIInChI=1S/C13H19NO2.C3H7Br/c1-14-8-3-2-7-12(13(14)16)10-5-4-6-11(15)9-10;1-3(2)4/h9,12H,2-8H2,1H3;3H,1-2H3
InChIKeyAFZJTDYKUIYWRN-UHFFFAOYSA-N
MW344.29 g/mol
LogP3.71
Rot. Bonds1

About 2-bromopropane;1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one

2-bromopropane;1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one (PubChem CID 70611579) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is 2-bromopropane;1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one.

Molecular Properties

Compound Name2-bromopropane;1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one
PubChem CID70611579
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC Name2-bromopropane;1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one
SMILESCC(C)Br.CN1CCCCC(C2=CC(=O)CCC2)C1=O
InChIInChI=1S/C13H19NO2.C3H7Br/c1-14-8-3-2-7-12(13(14)16)10-5-4-6-11(15)9-10;1-3(2)4/h9,12H,2-8H2,1H3;3H,1-2H3
InChIKeyAFZJTDYKUIYWRN-UHFFFAOYSA-N
XLogP3.71
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 53.71
H-Bond Donors ≤ 50
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-bromopropane;1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one?
The IUPAC name of 2-bromopropane;1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one (CID 70611579) is 2-bromopropane;1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one.
What is the SMILES notation for 2-bromopropane;1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one?
The canonical SMILES for 2-bromopropane;1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one is CC(C)Br.CN1CCCCC(C2=CC(=O)CCC2)C1=O.
What is the InChIKey of 2-bromopropane;1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one?
The InChIKey is AFZJTDYKUIYWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.C3H7Br/c1-14-8-3-2-7-12(13(14)16)10-5-4-6-11(15)9-10;1-3(2)4/h9,12H,2-8H2,1H3;3H,1-2H3.
What are the key properties of 2-bromopropane;1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one?
2-bromopropane;1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one has a molecular weight of 344.29 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopropane;1-methyl-3-(3-oxocyclohexen-1-yl)azepan-2-one is sourced from PubChem (CID 70611579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).