4-[[1-(bromomethyl)cyclopentyl]methyl]-1,4-oxazepane

C12H22BrNO — CID 65002858

IUPAC4-[[1-(bromomethyl)cyclopentyl]methyl]-1,4-oxazepane
SMILESBrCC1(CN2CCCOCC2)CCCC1
InChIInChI=1S/C12H22BrNO/c13-10-12(4-1-2-5-12)11-14-6-3-8-15-9-7-14/h1-11H2
InChIKeyQHERCDIDKXABGO-UHFFFAOYSA-N
MW276.22 g/mol
LogP2.66
Rot. Bonds3

About 4-[[1-(bromomethyl)cyclopentyl]methyl]-1,4-oxazepane

4-[[1-(bromomethyl)cyclopentyl]methyl]-1,4-oxazepane (PubChem CID 65002858) has the molecular formula C12H22BrNO and a molecular weight of 276.22 g/mol. Its IUPAC name is 4-[[1-(bromomethyl)cyclopentyl]methyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[[1-(bromomethyl)cyclopentyl]methyl]-1,4-oxazepane
PubChem CID65002858
Molecular FormulaC12H22BrNO
Molecular Weight276.22 g/mol
Exact Mass275.09
IUPAC Name4-[[1-(bromomethyl)cyclopentyl]methyl]-1,4-oxazepane
SMILESBrCC1(CN2CCCOCC2)CCCC1
InChIInChI=1S/C12H22BrNO/c13-10-12(4-1-2-5-12)11-14-6-3-8-15-9-7-14/h1-11H2
InChIKeyQHERCDIDKXABGO-UHFFFAOYSA-N
XLogP2.66
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.22
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-oxazepane
CID 65006636
4-[[4-(bromomethyl)oxan-4-yl]methyl]-1,4-oxazepane
CID 65004814
1-[[1-(bromomethyl)cyclopentyl]methyl]azetidine
CID 130548196
1-[[4-(bromomethyl)oxan-4-yl]methyl]pyrrolidine
CID 65004744
1-[[1-(bromomethyl)cyclopropyl]methyl]azepane
CID 65013717
4-[1-[[1-(bromomethyl)cyclopentyl]methyl]pyrrolidin-3-yl]morpholine
CID 65002860
4-[[4-(bromomethyl)oxan-4-yl]methyl]thiomorpholine
CID 65004698
4-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-thiazepane
CID 65002174
4-[[1-(3-methylbutyl)cyclopropyl]methyl]-1,4-oxazepane
CID 176594264
1-[[1-(bromomethyl)cyclopentyl]methyl]piperidin-4-ol
CID 65001565
1-[[1-(bromomethyl)cyclopentyl]methyl]-4-methylazepan-4-ol
CID 107407618
4-[(4-propylpiperidin-4-yl)methyl]-1,4-oxazepane
CID 63129768

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(bromomethyl)cyclopentyl]methyl]-1,4-oxazepane?
The IUPAC name of 4-[[1-(bromomethyl)cyclopentyl]methyl]-1,4-oxazepane (CID 65002858) is 4-[[1-(bromomethyl)cyclopentyl]methyl]-1,4-oxazepane.
What is the SMILES notation for 4-[[1-(bromomethyl)cyclopentyl]methyl]-1,4-oxazepane?
The canonical SMILES for 4-[[1-(bromomethyl)cyclopentyl]methyl]-1,4-oxazepane is BrCC1(CN2CCCOCC2)CCCC1.
What is the InChIKey of 4-[[1-(bromomethyl)cyclopentyl]methyl]-1,4-oxazepane?
The InChIKey is QHERCDIDKXABGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO/c13-10-12(4-1-2-5-12)11-14-6-3-8-15-9-7-14/h1-11H2.
What are the key properties of 4-[[1-(bromomethyl)cyclopentyl]methyl]-1,4-oxazepane?
4-[[1-(bromomethyl)cyclopentyl]methyl]-1,4-oxazepane has a molecular weight of 276.22 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(bromomethyl)cyclopentyl]methyl]-1,4-oxazepane is sourced from PubChem (CID 65002858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).