1-(3-bromo-4-hydroxyphenyl)butan-2-one

C10H11BrO2 — CID 118284985

IUPAC1-(3-bromo-4-hydroxyphenyl)butan-2-one
SMILESCCC(=O)Cc1ccc(O)c(Br)c1
InChIInChI=1S/C10H11BrO2/c1-2-8(12)5-7-3-4-10(13)9(11)6-7/h3-4,6,13H,2,5H2,1H3
InChIKeyULPVKVMOAKCFEU-UHFFFAOYSA-N
MW243.10 g/mol
LogP2.68
Rot. Bonds3

About 1-(3-bromo-4-hydroxyphenyl)butan-2-one

1-(3-bromo-4-hydroxyphenyl)butan-2-one (PubChem CID 118284985) has the molecular formula C10H11BrO2 and a molecular weight of 243.10 g/mol. Its IUPAC name is 1-(3-bromo-4-hydroxyphenyl)butan-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-hydroxyphenyl)butan-2-one
PubChem CID118284985
Molecular FormulaC10H11BrO2
Molecular Weight243.10 g/mol
Exact Mass241.99
IUPAC Name1-(3-bromo-4-hydroxyphenyl)butan-2-one
SMILESCCC(=O)Cc1ccc(O)c(Br)c1
InChIInChI=1S/C10H11BrO2/c1-2-8(12)5-7-3-4-10(13)9(11)6-7/h3-4,6,13H,2,5H2,1H3
InChIKeyULPVKVMOAKCFEU-UHFFFAOYSA-N
XLogP2.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-hydroxyphenyl)acetamide
CID 57224771
1-(3-ethoxy-4-hydroxyphenyl)butan-2-one
CID 154133962
methyl 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate
CID 71300222
methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]butanoate
CID 114283726
2-bromo-4-(3-hydroxypropyl)phenol
CID 101080758
1-(4-chlorophenyl)butan-2-one
CID 39237509
2-bromo-4-(2-methylpropyl)phenol;hydrobromide
CID 162312266
1-(4-hydroxy-3-methylphenyl)pentan-2-one
CID 118271317
methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
CID 86137905
[1-(3-bromo-4-hydroxyphenyl)-2-methylpropan-2-yl]carbamic acid
CID 57075228
methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]acetate
CID 63045145
2-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]phenol
CID 60657425

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-hydroxyphenyl)butan-2-one?
The IUPAC name of 1-(3-bromo-4-hydroxyphenyl)butan-2-one (CID 118284985) is 1-(3-bromo-4-hydroxyphenyl)butan-2-one.
What is the SMILES notation for 1-(3-bromo-4-hydroxyphenyl)butan-2-one?
The canonical SMILES for 1-(3-bromo-4-hydroxyphenyl)butan-2-one is CCC(=O)Cc1ccc(O)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-hydroxyphenyl)butan-2-one?
The InChIKey is ULPVKVMOAKCFEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO2/c1-2-8(12)5-7-3-4-10(13)9(11)6-7/h3-4,6,13H,2,5H2,1H3.
What are the key properties of 1-(3-bromo-4-hydroxyphenyl)butan-2-one?
1-(3-bromo-4-hydroxyphenyl)butan-2-one has a molecular weight of 243.10 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-hydroxyphenyl)butan-2-one is sourced from PubChem (CID 118284985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).