2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-one

C15H18Br2O3 — CID 57396029

IUPAC2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-one
SMILESCOc1cc(CC2CCCCC2=O)c(Br)c(Br)c1OC
InChIInChI=1S/C15H18Br2O3/c1-19-12-8-10(13(16)14(17)15(12)20-2)7-9-5-3-4-6-11(9)18/h8-9H,3-7H2,1-2H3
InChIKeyNIFMHYLFHZVFHS-UHFFFAOYSA-N
MW406.11 g/mol
LogP4.53
Rot. Bonds4

About 2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-one

2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-one (PubChem CID 57396029) has the molecular formula C15H18Br2O3 and a molecular weight of 406.11 g/mol. Its IUPAC name is 2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-one
PubChem CID57396029
Molecular FormulaC15H18Br2O3
Molecular Weight406.11 g/mol
Exact Mass403.96
IUPAC Name2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-one
SMILESCOc1cc(CC2CCCCC2=O)c(Br)c(Br)c1OC
InChIInChI=1S/C15H18Br2O3/c1-19-12-8-10(13(16)14(17)15(12)20-2)7-9-5-3-4-6-11(9)18/h8-9H,3-7H2,1-2H3
InChIKeyNIFMHYLFHZVFHS-UHFFFAOYSA-N
XLogP4.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.11
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-one?
The IUPAC name of 2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-one (CID 57396029) is 2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-one.
What is the SMILES notation for 2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-one?
The canonical SMILES for 2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-one is COc1cc(CC2CCCCC2=O)c(Br)c(Br)c1OC.
What is the InChIKey of 2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-one?
The InChIKey is NIFMHYLFHZVFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Br2O3/c1-19-12-8-10(13(16)14(17)15(12)20-2)7-9-5-3-4-6-11(9)18/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-one?
2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-one has a molecular weight of 406.11 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dibromo-4,5-dimethoxyphenyl)methyl]cyclohexan-1-one is sourced from PubChem (CID 57396029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).