1-bromo-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one

C10H11BrO2 — CID 100930524

IUPAC1-bromo-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one
SMILESO=C1C2CCCC1(Br)C1C=CC2O1
InChIInChI=1S/C10H11BrO2/c11-10-5-1-2-6(9(10)12)7-3-4-8(10)13-7/h3-4,6-8H,1-2,5H2
InChIKeyCTBUZOFHELDQIJ-UHFFFAOYSA-N
MW243.10 g/mol
LogP1.83
Rot. Bonds

About 1-bromo-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one

1-bromo-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one (PubChem CID 100930524) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is 1-bromo-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one.

Molecular Properties

Compound Name1-bromo-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one
PubChem CID100930524
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name1-bromo-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one
SMILESO=C1C2CCCC1(Br)C1C=CC2O1
InChIInChI=1S/C10H11BrO2/c11-10-5-1-2-6(9(10)12)7-3-4-8(10)13-7/h3-4,6-8H,1-2,5H2
InChIKeyCTBUZOFHELDQIJ-UHFFFAOYSA-N
XLogP1.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 51.83
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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Related Compounds

(1R,4R,5S)-4-methoxy-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 100958643
(1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11608152
(1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12922082
(1R,4S,5S)-2,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10797139
(1R,5S)-4-chloro-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101360973
(1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887700
(1S,2R,6R,7R)-spiro[4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-5,1'-cyclohexane]-3-one
CID 50897592
2,5-dioxatricyclo[7.3.1.01,6]tridec-7-ene-3,4-dione
CID 140968360
(1R,2R,6R,7S)-2,6-dichloro-3,5,10-trioxatricyclo[5.2.1.02,6]dec-8-en-4-one
CID 101159985
(1S,6S)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-one
CID 92859662
(1R,2S,3R,6S,7R,8S,9S,13R)-9,13-dibromo-11-methyl-14,15-dioxa-11-azapentacyclo[6.5.1.13,6.02,7.09,13]pentadec-4-ene-10,12-dione
CID 139055732
(1R,2R,4R,5R)-2,4-dibromo-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 129384175

Frequently Asked Questions

What is the IUPAC name of 1-bromo-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one?
The IUPAC name of 1-bromo-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one (CID 100930524) is 1-bromo-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one.
What is the SMILES notation for 1-bromo-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one?
The canonical SMILES for 1-bromo-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one is O=C1C2CCCC1(Br)C1C=CC2O1.
What is the InChIKey of 1-bromo-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one?
The InChIKey is CTBUZOFHELDQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c11-10-5-1-2-6(9(10)12)7-3-4-8(10)13-7/h3-4,6-8H,1-2,5H2.
What are the key properties of 1-bromo-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one?
1-bromo-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one has a molecular weight of 243.10 g/mol, XLogP of 1.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-11-oxatricyclo[4.3.1.12,5]undec-3-en-10-one is sourced from PubChem (CID 100930524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).