1-[[1-(bromomethyl)cyclohexyl]methyl]azocan-2-one

C15H26BrNO — CID 65001879

IUPAC1-[[1-(bromomethyl)cyclohexyl]methyl]azocan-2-one
SMILESO=C1CCCCCCN1CC1(CBr)CCCCC1
InChIInChI=1S/C15H26BrNO/c16-12-15(9-5-3-6-10-15)13-17-11-7-2-1-4-8-14(17)18/h1-13H2
InChIKeyLLSWWLJPIZRUGE-UHFFFAOYSA-N
MW316.28 g/mol
LogP4.12
Rot. Bonds3

About 1-[[1-(bromomethyl)cyclohexyl]methyl]azocan-2-one

1-[[1-(bromomethyl)cyclohexyl]methyl]azocan-2-one (PubChem CID 65001879) has the molecular formula C15H26BrNO and a molecular weight of 316.28 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclohexyl]methyl]azocan-2-one.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclohexyl]methyl]azocan-2-one
PubChem CID65001879
Molecular FormulaC15H26BrNO
Molecular Weight316.28 g/mol
Exact Mass315.12
IUPAC Name1-[[1-(bromomethyl)cyclohexyl]methyl]azocan-2-one
SMILESO=C1CCCCCCN1CC1(CBr)CCCCC1
InChIInChI=1S/C15H26BrNO/c16-12-15(9-5-3-6-10-15)13-17-11-7-2-1-4-8-14(17)18/h1-13H2
InChIKeyLLSWWLJPIZRUGE-UHFFFAOYSA-N
XLogP4.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 54.12
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)cyclohexyl]methyl]azocan-2-one?
The IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methyl]azocan-2-one (CID 65001879) is 1-[[1-(bromomethyl)cyclohexyl]methyl]azocan-2-one.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclohexyl]methyl]azocan-2-one?
The canonical SMILES for 1-[[1-(bromomethyl)cyclohexyl]methyl]azocan-2-one is O=C1CCCCCCN1CC1(CBr)CCCCC1.
What is the InChIKey of 1-[[1-(bromomethyl)cyclohexyl]methyl]azocan-2-one?
The InChIKey is LLSWWLJPIZRUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrNO/c16-12-15(9-5-3-6-10-15)13-17-11-7-2-1-4-8-14(17)18/h1-13H2.
What are the key properties of 1-[[1-(bromomethyl)cyclohexyl]methyl]azocan-2-one?
1-[[1-(bromomethyl)cyclohexyl]methyl]azocan-2-one has a molecular weight of 316.28 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclohexyl]methyl]azocan-2-one is sourced from PubChem (CID 65001879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).