4-[(5-bromo-2-methoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one

C16H13BrO2 — CID 134498952

IUPAC4-[(5-bromo-2-methoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
SMILESCOc1ccc(Br)cc1Cc1ccc2c(c1)C(=O)C2
InChIInChI=1S/C16H13BrO2/c1-19-16-5-4-13(17)8-12(16)6-10-2-3-11-9-15(18)14(11)7-10/h2-5,7-8H,6,9H2,1H3
InChIKeyGXXDZUQXQVRIGX-UHFFFAOYSA-N
MW317.18 g/mol
LogP3.79
Rot. Bonds3

About 4-[(5-bromo-2-methoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one

4-[(5-bromo-2-methoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one (PubChem CID 134498952) has the molecular formula C16H13BrO2 and a molecular weight of 317.18 g/mol. Its IUPAC name is 4-[(5-bromo-2-methoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one.

Molecular Properties

Compound Name4-[(5-bromo-2-methoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
PubChem CID134498952
Molecular FormulaC16H13BrO2
Molecular Weight317.18 g/mol
Exact Mass316.01
IUPAC Name4-[(5-bromo-2-methoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
SMILESCOc1ccc(Br)cc1Cc1ccc2c(c1)C(=O)C2
InChIInChI=1S/C16H13BrO2/c1-19-16-5-4-13(17)8-12(16)6-10-2-3-11-9-15(18)14(11)7-10/h2-5,7-8H,6,9H2,1H3
InChIKeyGXXDZUQXQVRIGX-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[(5-bromo-2-methoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one with MolForge

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Related Compounds

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CID 116925979
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CID 115226819
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CID 114964535

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-methoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The IUPAC name of 4-[(5-bromo-2-methoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one (CID 134498952) is 4-[(5-bromo-2-methoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one.
What is the SMILES notation for 4-[(5-bromo-2-methoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The canonical SMILES for 4-[(5-bromo-2-methoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one is COc1ccc(Br)cc1Cc1ccc2c(c1)C(=O)C2.
What is the InChIKey of 4-[(5-bromo-2-methoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
The InChIKey is GXXDZUQXQVRIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO2/c1-19-16-5-4-13(17)8-12(16)6-10-2-3-11-9-15(18)14(11)7-10/h2-5,7-8H,6,9H2,1H3.
What are the key properties of 4-[(5-bromo-2-methoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one?
4-[(5-bromo-2-methoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one has a molecular weight of 317.18 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-methoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one is sourced from PubChem (CID 134498952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).