4-(2-bromoethyl)-2-propan-2-yl-1,4-oxazepane

C10H20BrNO — CID 131183019

IUPAC4-(2-bromoethyl)-2-propan-2-yl-1,4-oxazepane
SMILESCC(C)C1CN(CCBr)CCCO1
InChIInChI=1S/C10H20BrNO/c1-9(2)10-8-12(6-4-11)5-3-7-13-10/h9-10H,3-8H2,1-2H3
InChIKeyIHLDTCUGLUOYQM-UHFFFAOYSA-N
MW250.18 g/mol
LogP2.13
Rot. Bonds3

About 4-(2-bromoethyl)-2-propan-2-yl-1,4-oxazepane

4-(2-bromoethyl)-2-propan-2-yl-1,4-oxazepane (PubChem CID 131183019) has the molecular formula C10H20BrNO and a molecular weight of 250.18 g/mol. Its IUPAC name is 4-(2-bromoethyl)-2-propan-2-yl-1,4-oxazepane.

Molecular Properties

Compound Name4-(2-bromoethyl)-2-propan-2-yl-1,4-oxazepane
PubChem CID131183019
Molecular FormulaC10H20BrNO
Molecular Weight250.18 g/mol
Exact Mass249.07
IUPAC Name4-(2-bromoethyl)-2-propan-2-yl-1,4-oxazepane
SMILESCC(C)C1CN(CCBr)CCCO1
InChIInChI=1S/C10H20BrNO/c1-9(2)10-8-12(6-4-11)5-3-7-13-10/h9-10H,3-8H2,1-2H3
InChIKeyIHLDTCUGLUOYQM-UHFFFAOYSA-N
XLogP2.13
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 52.13
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 4-(2-bromoethyl)-2-propan-2-yl-1,4-oxazepane?
The IUPAC name of 4-(2-bromoethyl)-2-propan-2-yl-1,4-oxazepane (CID 131183019) is 4-(2-bromoethyl)-2-propan-2-yl-1,4-oxazepane.
What is the SMILES notation for 4-(2-bromoethyl)-2-propan-2-yl-1,4-oxazepane?
The canonical SMILES for 4-(2-bromoethyl)-2-propan-2-yl-1,4-oxazepane is CC(C)C1CN(CCBr)CCCO1.
What is the InChIKey of 4-(2-bromoethyl)-2-propan-2-yl-1,4-oxazepane?
The InChIKey is IHLDTCUGLUOYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20BrNO/c1-9(2)10-8-12(6-4-11)5-3-7-13-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-(2-bromoethyl)-2-propan-2-yl-1,4-oxazepane?
4-(2-bromoethyl)-2-propan-2-yl-1,4-oxazepane has a molecular weight of 250.18 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoethyl)-2-propan-2-yl-1,4-oxazepane is sourced from PubChem (CID 131183019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).