2-[(3-bromo-4-methylphenyl)methyl]-4-hydroxycyclohex-3-en-1-one

C14H15BrO2 — CID 175942595

IUPAC2-[(3-bromo-4-methylphenyl)methyl]-4-hydroxycyclohex-3-en-1-one
SMILESCc1ccc(CC2C=C(O)CCC2=O)cc1Br
InChIInChI=1S/C14H15BrO2/c1-9-2-3-10(7-13(9)15)6-11-8-12(16)4-5-14(11)17/h2-3,7-8,11,16H,4-6H2,1H3
InChIKeyJPRBKMGEOLGVDN-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.72
Rot. Bonds2

About 2-[(3-bromo-4-methylphenyl)methyl]-4-hydroxycyclohex-3-en-1-one

2-[(3-bromo-4-methylphenyl)methyl]-4-hydroxycyclohex-3-en-1-one (PubChem CID 175942595) has the molecular formula C14H15BrO2 and a molecular weight of 295.18 g/mol. Its IUPAC name is 2-[(3-bromo-4-methylphenyl)methyl]-4-hydroxycyclohex-3-en-1-one.

Molecular Properties

Compound Name2-[(3-bromo-4-methylphenyl)methyl]-4-hydroxycyclohex-3-en-1-one
PubChem CID175942595
Molecular FormulaC14H15BrO2
Molecular Weight295.18 g/mol
Exact Mass294.03
IUPAC Name2-[(3-bromo-4-methylphenyl)methyl]-4-hydroxycyclohex-3-en-1-one
SMILESCc1ccc(CC2C=C(O)CCC2=O)cc1Br
InChIInChI=1S/C14H15BrO2/c1-9-2-3-10(7-13(9)15)6-11-8-12(16)4-5-14(11)17/h2-3,7-8,11,16H,4-6H2,1H3
InChIKeyJPRBKMGEOLGVDN-UHFFFAOYSA-N
XLogP3.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methylphenyl)methyl]-4-hydroxycyclohex-3-en-1-one?
The IUPAC name of 2-[(3-bromo-4-methylphenyl)methyl]-4-hydroxycyclohex-3-en-1-one (CID 175942595) is 2-[(3-bromo-4-methylphenyl)methyl]-4-hydroxycyclohex-3-en-1-one.
What is the SMILES notation for 2-[(3-bromo-4-methylphenyl)methyl]-4-hydroxycyclohex-3-en-1-one?
The canonical SMILES for 2-[(3-bromo-4-methylphenyl)methyl]-4-hydroxycyclohex-3-en-1-one is Cc1ccc(CC2C=C(O)CCC2=O)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methylphenyl)methyl]-4-hydroxycyclohex-3-en-1-one?
The InChIKey is JPRBKMGEOLGVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO2/c1-9-2-3-10(7-13(9)15)6-11-8-12(16)4-5-14(11)17/h2-3,7-8,11,16H,4-6H2,1H3.
What are the key properties of 2-[(3-bromo-4-methylphenyl)methyl]-4-hydroxycyclohex-3-en-1-one?
2-[(3-bromo-4-methylphenyl)methyl]-4-hydroxycyclohex-3-en-1-one has a molecular weight of 295.18 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methylphenyl)methyl]-4-hydroxycyclohex-3-en-1-one is sourced from PubChem (CID 175942595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).