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

C14H24BrNO — CID 65001128

IUPAC1-[[1-(bromomethyl)cyclopentyl]methyl]-5-methylazepan-2-one
SMILESCC1CCC(=O)N(CC2(CBr)CCCC2)CC1
InChIInChI=1S/C14H24BrNO/c1-12-4-5-13(17)16(9-6-12)11-14(10-15)7-2-3-8-14/h12H,2-11H2,1H3
InChIKeyHORCVAQZKJCKBY-UHFFFAOYSA-N
MW302.26 g/mol
LogP3.59
Rot. Bonds3

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

1-[[1-(bromomethyl)cyclopentyl]methyl]-5-methylazepan-2-one (PubChem CID 65001128) has the molecular formula C14H24BrNO and a molecular weight of 302.26 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-methylazepan-2-one.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclopentyl]methyl]-5-methylazepan-2-one
PubChem CID65001128
Molecular FormulaC14H24BrNO
Molecular Weight302.26 g/mol
Exact Mass301.10
IUPAC Name1-[[1-(bromomethyl)cyclopentyl]methyl]-5-methylazepan-2-one
SMILESCC1CCC(=O)N(CC2(CBr)CCCC2)CC1
InChIInChI=1S/C14H24BrNO/c1-12-4-5-13(17)16(9-6-12)11-14(10-15)7-2-3-8-14/h12H,2-11H2,1H3
InChIKeyHORCVAQZKJCKBY-UHFFFAOYSA-N
XLogP3.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.26
LogP ≤ 53.59
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-methylazepan-2-one?
The IUPAC name of 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-methylazepan-2-one (CID 65001128) is 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-methylazepan-2-one.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-methylazepan-2-one?
The canonical SMILES for 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-methylazepan-2-one is CC1CCC(=O)N(CC2(CBr)CCCC2)CC1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-methylazepan-2-one?
The InChIKey is HORCVAQZKJCKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrNO/c1-12-4-5-13(17)16(9-6-12)11-14(10-15)7-2-3-8-14/h12H,2-11H2,1H3.
What are the key properties of 1-[[1-(bromomethyl)cyclopentyl]methyl]-5-methylazepan-2-one?
1-[[1-(bromomethyl)cyclopentyl]methyl]-5-methylazepan-2-one has a molecular weight of 302.26 g/mol, XLogP of 3.59, 3 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-methylazepan-2-one is sourced from PubChem (CID 65001128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).