4-(2-bromoprop-2-enyl)-2-propan-2-yl-1,4-oxazepane

C11H20BrNO — CID 130636933

IUPAC4-(2-bromoprop-2-enyl)-2-propan-2-yl-1,4-oxazepane
SMILESC=C(Br)CN1CCCOC(C(C)C)C1
InChIInChI=1S/C11H20BrNO/c1-9(2)11-8-13(7-10(3)12)5-4-6-14-11/h9,11H,3-8H2,1-2H3
InChIKeyGVALGHFCHUWOHR-UHFFFAOYSA-N
MW262.19 g/mol
LogP2.64
Rot. Bonds3

About 4-(2-bromoprop-2-enyl)-2-propan-2-yl-1,4-oxazepane

4-(2-bromoprop-2-enyl)-2-propan-2-yl-1,4-oxazepane (PubChem CID 130636933) has the molecular formula C11H20BrNO and a molecular weight of 262.19 g/mol. Its IUPAC name is 4-(2-bromoprop-2-enyl)-2-propan-2-yl-1,4-oxazepane.

Molecular Properties

Compound Name4-(2-bromoprop-2-enyl)-2-propan-2-yl-1,4-oxazepane
PubChem CID130636933
Molecular FormulaC11H20BrNO
Molecular Weight262.19 g/mol
Exact Mass261.07
IUPAC Name4-(2-bromoprop-2-enyl)-2-propan-2-yl-1,4-oxazepane
SMILESC=C(Br)CN1CCCOC(C(C)C)C1
InChIInChI=1S/C11H20BrNO/c1-9(2)11-8-13(7-10(3)12)5-4-6-14-11/h9,11H,3-8H2,1-2H3
InChIKeyGVALGHFCHUWOHR-UHFFFAOYSA-N
XLogP2.64
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.19
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoprop-2-enyl)-2-propan-2-yl-1,4-oxazepane?
The IUPAC name of 4-(2-bromoprop-2-enyl)-2-propan-2-yl-1,4-oxazepane (CID 130636933) is 4-(2-bromoprop-2-enyl)-2-propan-2-yl-1,4-oxazepane.
What is the SMILES notation for 4-(2-bromoprop-2-enyl)-2-propan-2-yl-1,4-oxazepane?
The canonical SMILES for 4-(2-bromoprop-2-enyl)-2-propan-2-yl-1,4-oxazepane is C=C(Br)CN1CCCOC(C(C)C)C1.
What is the InChIKey of 4-(2-bromoprop-2-enyl)-2-propan-2-yl-1,4-oxazepane?
The InChIKey is GVALGHFCHUWOHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20BrNO/c1-9(2)11-8-13(7-10(3)12)5-4-6-14-11/h9,11H,3-8H2,1-2H3.
What are the key properties of 4-(2-bromoprop-2-enyl)-2-propan-2-yl-1,4-oxazepane?
4-(2-bromoprop-2-enyl)-2-propan-2-yl-1,4-oxazepane has a molecular weight of 262.19 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromoprop-2-enyl)-2-propan-2-yl-1,4-oxazepane is sourced from PubChem (CID 130636933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).