3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 4-bromobenzoate

C17H15BrO2 — CID 5251664

IUPAC3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 4-bromobenzoate
SMILESO=C(OC1C=CC2C3C=CC(C3)C12)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrO2/c18-13-5-3-10(4-6-13)17(19)20-15-8-7-14-11-1-2-12(9-11)16(14)15/h1-8,11-12,14-16H,9H2
InChIKeyTVLQTCOLSIZGDV-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.98
Rot. Bonds2

About 3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 4-bromobenzoate

3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 4-bromobenzoate (PubChem CID 5251664) has the molecular formula C17H15BrO2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 4-bromobenzoate.

Molecular Properties

Compound Name3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 4-bromobenzoate
PubChem CID5251664
Molecular FormulaC17H15BrO2
Molecular Weight331.21 g/mol
Exact Mass330.03
IUPAC Name3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 4-bromobenzoate
SMILESO=C(OC1C=CC2C3C=CC(C3)C12)c1ccc(Br)cc1
InChIInChI=1S/C17H15BrO2/c18-13-5-3-10(4-6-13)17(19)20-15-8-7-14-11-1-2-12(9-11)16(14)15/h1-8,11-12,14-16H,9H2
InChIKeyTVLQTCOLSIZGDV-UHFFFAOYSA-N
XLogP3.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2R,3S,6R,7S,8R)-12-methylidene-11-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl] 4-bromobenzoate
CID 139057155
[(2R,3S,6S)-4-bromo-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] 4-nitrobenzoate
CID 117070620
[(1S,3S)-3-hydroxycyclopentyl] 4-bromobenzoate
CID 135283023
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
(3-cyanocyclopentyl) 4-bromobenzoate
CID 71912025
[(1R,2S,5S,7S)-10-oxo-2-tricyclo[5.3.0.01,5]decanyl] 4-bromobenzoate
CID 139118304
[3-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] 4-bromobenzoate
CID 6555001
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98167100
[2-(4-bromophenyl)-2-oxoethyl] 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 23306476
[(1R,2R)-2-(4-bromobenzoyl)oxycyclohexyl] naphthalene-2-carboxylate
CID 101005151
tricyclo[5.2.1.02,6]deca-4,8-diene-3-carbonyl chloride
CID 23077121
2-(3-tricyclo[5.2.1.02,6]deca-4,8-dienyloxy)ethanol
CID 130128012

Frequently Asked Questions

What is the IUPAC name of 3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 4-bromobenzoate?
The IUPAC name of 3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 4-bromobenzoate (CID 5251664) is 3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 4-bromobenzoate.
What is the SMILES notation for 3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 4-bromobenzoate?
The canonical SMILES for 3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 4-bromobenzoate is O=C(OC1C=CC2C3C=CC(C3)C12)c1ccc(Br)cc1.
What is the InChIKey of 3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 4-bromobenzoate?
The InChIKey is TVLQTCOLSIZGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrO2/c18-13-5-3-10(4-6-13)17(19)20-15-8-7-14-11-1-2-12(9-11)16(14)15/h1-8,11-12,14-16H,9H2.
What are the key properties of 3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 4-bromobenzoate?
3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 4-bromobenzoate has a molecular weight of 331.21 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tricyclo[5.2.1.02,6]deca-4,8-dienyl 4-bromobenzoate is sourced from PubChem (CID 5251664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).