1-[[1-(bromomethyl)cyclopentyl]methyl]-5-propan-2-ylazepan-2-one

C16H28BrNO — CID 65001129

IUPAC1-[[1-(bromomethyl)cyclopentyl]methyl]-5-propan-2-ylazepan-2-one
SMILESCC(C)C1CCC(=O)N(CC2(CBr)CCCC2)CC1
InChIInChI=1S/C16H28BrNO/c1-13(2)14-5-6-15(19)18(10-7-14)12-16(11-17)8-3-4-9-16/h13-14H,3-12H2,1-2H3
InChIKeyYPYHRQQHJHCCDJ-UHFFFAOYSA-N
MW330.31 g/mol
LogP4.23
Rot. Bonds4

About 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-propan-2-ylazepan-2-one

1-[[1-(bromomethyl)cyclopentyl]methyl]-5-propan-2-ylazepan-2-one (PubChem CID 65001129) has the molecular formula C16H28BrNO and a molecular weight of 330.31 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-propan-2-ylazepan-2-one.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclopentyl]methyl]-5-propan-2-ylazepan-2-one
PubChem CID65001129
Molecular FormulaC16H28BrNO
Molecular Weight330.31 g/mol
Exact Mass329.14
IUPAC Name1-[[1-(bromomethyl)cyclopentyl]methyl]-5-propan-2-ylazepan-2-one
SMILESCC(C)C1CCC(=O)N(CC2(CBr)CCCC2)CC1
InChIInChI=1S/C16H28BrNO/c1-13(2)14-5-6-15(19)18(10-7-14)12-16(11-17)8-3-4-9-16/h13-14H,3-12H2,1-2H3
InChIKeyYPYHRQQHJHCCDJ-UHFFFAOYSA-N
XLogP4.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 54.23
H-Bond Donors ≤ 50
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 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-propan-2-ylazepan-2-one?
The IUPAC name of 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-propan-2-ylazepan-2-one (CID 65001129) is 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-propan-2-ylazepan-2-one.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-propan-2-ylazepan-2-one?
The canonical SMILES for 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-propan-2-ylazepan-2-one is CC(C)C1CCC(=O)N(CC2(CBr)CCCC2)CC1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-propan-2-ylazepan-2-one?
The InChIKey is YPYHRQQHJHCCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrNO/c1-13(2)14-5-6-15(19)18(10-7-14)12-16(11-17)8-3-4-9-16/h13-14H,3-12H2,1-2H3.
What are the key properties of 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-propan-2-ylazepan-2-one?
1-[[1-(bromomethyl)cyclopentyl]methyl]-5-propan-2-ylazepan-2-one has a molecular weight of 330.31 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-propan-2-ylazepan-2-one is sourced from PubChem (CID 65001129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).