3-bromo-2-prop-2-enyloxepane

C9H15BrO — CID 11106848

IUPAC3-bromo-2-prop-2-enyloxepane
SMILESC=CCC1OCCCCC1Br
InChIInChI=1S/C9H15BrO/c1-2-5-9-8(10)6-3-4-7-11-9/h2,8-9H,1,3-7H2
InChIKeySQXZNVWRSSYLFY-UHFFFAOYSA-N
MW219.12 g/mol
LogP2.90
Rot. Bonds2

About 3-bromo-2-prop-2-enyloxepane

3-bromo-2-prop-2-enyloxepane (PubChem CID 11106848) has the molecular formula C9H15BrO and a molecular weight of 219.12 g/mol. Its IUPAC name is 3-bromo-2-prop-2-enyloxepane.

Molecular Properties

Compound Name3-bromo-2-prop-2-enyloxepane
PubChem CID11106848
Molecular FormulaC9H15BrO
Molecular Weight219.12 g/mol
Exact Mass218.03
IUPAC Name3-bromo-2-prop-2-enyloxepane
SMILESC=CCC1OCCCCC1Br
InChIInChI=1S/C9H15BrO/c1-2-5-9-8(10)6-3-4-7-11-9/h2,8-9H,1,3-7H2
InChIKeySQXZNVWRSSYLFY-UHFFFAOYSA-N
XLogP2.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.12
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-prop-2-enyloxepane?
The IUPAC name of 3-bromo-2-prop-2-enyloxepane (CID 11106848) is 3-bromo-2-prop-2-enyloxepane.
What is the SMILES notation for 3-bromo-2-prop-2-enyloxepane?
The canonical SMILES for 3-bromo-2-prop-2-enyloxepane is C=CCC1OCCCCC1Br.
What is the InChIKey of 3-bromo-2-prop-2-enyloxepane?
The InChIKey is SQXZNVWRSSYLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO/c1-2-5-9-8(10)6-3-4-7-11-9/h2,8-9H,1,3-7H2.
What are the key properties of 3-bromo-2-prop-2-enyloxepane?
3-bromo-2-prop-2-enyloxepane has a molecular weight of 219.12 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-prop-2-enyloxepane is sourced from PubChem (CID 11106848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).