11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one

C10H9BrO2 — CID 595188

IUPAC11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
SMILESO=C1C2C(Br)C3OC4C2C=CC4C13
InChIInChI=1S/C10H9BrO2/c11-7-5-3-1-2-4-6(8(5)12)10(7)13-9(3)4/h1-7,9-10H
InChIKeyYMKSLXXFCXAQRL-UHFFFAOYSA-N
MW241.08 g/mol
LogP1.15
Rot. Bonds

About 11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one

11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one (PubChem CID 595188) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is 11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one.

Molecular Properties

Compound Name11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
PubChem CID595188
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one
SMILESO=C1C2C(Br)C3OC4C2C=CC4C13
InChIInChI=1S/C10H9BrO2/c11-7-5-3-1-2-4-6(8(5)12)10(7)13-9(3)4/h1-7,9-10H
InChIKeyYMKSLXXFCXAQRL-UHFFFAOYSA-N
XLogP1.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
The IUPAC name of 11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one (CID 595188) is 11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one.
What is the SMILES notation for 11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
The canonical SMILES for 11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one is O=C1C2C(Br)C3OC4C2C=CC4C13.
What is the InChIKey of 11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
The InChIKey is YMKSLXXFCXAQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO2/c11-7-5-3-1-2-4-6(8(5)12)10(7)13-9(3)4/h1-7,9-10H.
What are the key properties of 11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one?
11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one has a molecular weight of 241.08 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-bromo-9-oxatetracyclo[5.4.0.03,10.04,8]undec-5-en-2-one is sourced from PubChem (CID 595188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).