2-(2-bromophenyl)-5-methyl-1,4-oxazepane

C12H16BrNO — CID 83188100

IUPAC2-(2-bromophenyl)-5-methyl-1,4-oxazepane
SMILESCC1CCOC(c2ccccc2Br)CN1
InChIInChI=1S/C12H16BrNO/c1-9-6-7-15-12(8-14-9)10-4-2-3-5-11(10)13/h2-5,9,12,14H,6-8H2,1H3
InChIKeyYDHASKYJDCPNPC-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.89
Rot. Bonds1

About 2-(2-bromophenyl)-5-methyl-1,4-oxazepane

2-(2-bromophenyl)-5-methyl-1,4-oxazepane (PubChem CID 83188100) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 2-(2-bromophenyl)-5-methyl-1,4-oxazepane.

Molecular Properties

Compound Name2-(2-bromophenyl)-5-methyl-1,4-oxazepane
PubChem CID83188100
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name2-(2-bromophenyl)-5-methyl-1,4-oxazepane
SMILESCC1CCOC(c2ccccc2Br)CN1
InChIInChI=1S/C12H16BrNO/c1-9-6-7-15-12(8-14-9)10-4-2-3-5-11(10)13/h2-5,9,12,14H,6-8H2,1H3
InChIKeyYDHASKYJDCPNPC-UHFFFAOYSA-N
XLogP2.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)-5-methyl-1,4-oxazepane?
The IUPAC name of 2-(2-bromophenyl)-5-methyl-1,4-oxazepane (CID 83188100) is 2-(2-bromophenyl)-5-methyl-1,4-oxazepane.
What is the SMILES notation for 2-(2-bromophenyl)-5-methyl-1,4-oxazepane?
The canonical SMILES for 2-(2-bromophenyl)-5-methyl-1,4-oxazepane is CC1CCOC(c2ccccc2Br)CN1.
What is the InChIKey of 2-(2-bromophenyl)-5-methyl-1,4-oxazepane?
The InChIKey is YDHASKYJDCPNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-9-6-7-15-12(8-14-9)10-4-2-3-5-11(10)13/h2-5,9,12,14H,6-8H2,1H3.
What are the key properties of 2-(2-bromophenyl)-5-methyl-1,4-oxazepane?
2-(2-bromophenyl)-5-methyl-1,4-oxazepane has a molecular weight of 270.17 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)-5-methyl-1,4-oxazepane is sourced from PubChem (CID 83188100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).