2-(3-bromophenyl)-5-methyl-1,4-oxazepane

C12H16BrNO — CID 83188102

IUPAC2-(3-bromophenyl)-5-methyl-1,4-oxazepane
SMILESCC1CCOC(c2cccc(Br)c2)CN1
InChIInChI=1S/C12H16BrNO/c1-9-5-6-15-12(8-14-9)10-3-2-4-11(13)7-10/h2-4,7,9,12,14H,5-6,8H2,1H3
InChIKeyRSLSRHSACTZQBY-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.89
Rot. Bonds1

About 2-(3-bromophenyl)-5-methyl-1,4-oxazepane

2-(3-bromophenyl)-5-methyl-1,4-oxazepane (PubChem CID 83188102) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is 2-(3-bromophenyl)-5-methyl-1,4-oxazepane.

Molecular Properties

Compound Name2-(3-bromophenyl)-5-methyl-1,4-oxazepane
PubChem CID83188102
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC Name2-(3-bromophenyl)-5-methyl-1,4-oxazepane
SMILESCC1CCOC(c2cccc(Br)c2)CN1
InChIInChI=1S/C12H16BrNO/c1-9-5-6-15-12(8-14-9)10-3-2-4-11(13)7-10/h2-4,7,9,12,14H,5-6,8H2,1H3
InChIKeyRSLSRHSACTZQBY-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-(3-bromophenyl)-5-methyl-1,4-oxazepane?
The IUPAC name of 2-(3-bromophenyl)-5-methyl-1,4-oxazepane (CID 83188102) is 2-(3-bromophenyl)-5-methyl-1,4-oxazepane.
What is the SMILES notation for 2-(3-bromophenyl)-5-methyl-1,4-oxazepane?
The canonical SMILES for 2-(3-bromophenyl)-5-methyl-1,4-oxazepane is CC1CCOC(c2cccc(Br)c2)CN1.
What is the InChIKey of 2-(3-bromophenyl)-5-methyl-1,4-oxazepane?
The InChIKey is RSLSRHSACTZQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-9-5-6-15-12(8-14-9)10-3-2-4-11(13)7-10/h2-4,7,9,12,14H,5-6,8H2,1H3.
What are the key properties of 2-(3-bromophenyl)-5-methyl-1,4-oxazepane?
2-(3-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-(3-bromophenyl)-5-methyl-1,4-oxazepane is sourced from PubChem (CID 83188102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).