1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one

C14H17BrO2 — CID 114976829

IUPAC1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one
SMILESCc1ccc(Br)c(C(=O)CCC2CCCO2)c1
InChIInChI=1S/C14H17BrO2/c1-10-4-6-13(15)12(9-10)14(16)7-5-11-3-2-8-17-11/h4,6,9,11H,2-3,5,7-8H2,1H3
InChIKeyWLYVTHGCLYPRTO-UHFFFAOYSA-N
MW297.19 g/mol
LogP3.90
Rot. Bonds4

About 1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one

1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one (PubChem CID 114976829) has the molecular formula C14H17BrO2 and a molecular weight of 297.19 g/mol. Its IUPAC name is 1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one
PubChem CID114976829
Molecular FormulaC14H17BrO2
Molecular Weight297.19 g/mol
Exact Mass296.04
IUPAC Name1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one
SMILESCc1ccc(Br)c(C(=O)CCC2CCCO2)c1
InChIInChI=1S/C14H17BrO2/c1-10-4-6-13(15)12(9-10)14(16)7-5-11-3-2-8-17-11/h4,6,9,11H,2-3,5,7-8H2,1H3
InChIKeyWLYVTHGCLYPRTO-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dibromo-4-methylphenyl)-3-(oxan-2-yl)propan-1-one
CID 81473361
1-(3-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65167153
3-(oxolan-2-yl)-1-(2,4,5-trimethylphenyl)propan-1-one
CID 114975824
N-(2-bromo-4-methylphenyl)-3-(oxolan-2-yl)propanamide
CID 42956762
1-(1,6-dimethylindol-3-yl)-3-(oxolan-2-yl)propan-1-one
CID 116546939
1-(4-bromo-3-fluorophenyl)-3-(oxolan-2-yl)propan-1-one
CID 114976963
1-(2,3-difluoro-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 107515192
1-(3-bromo-5-methylthiophen-2-yl)-3-(oxolan-2-yl)propan-1-one
CID 65279852
1-(5-bromo-2-methoxyphenyl)-3-(oxan-2-yl)propan-1-one
CID 63951721
4-(2,5-dimethylphenyl)-4-oxo-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 94102322
1-(3-amino-4-methylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 116550972
1-(3-bromo-5-methylthiophen-2-yl)-3-(oxan-2-yl)propan-1-one
CID 65279168

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one?
The IUPAC name of 1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one (CID 114976829) is 1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one.
What is the SMILES notation for 1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one?
The canonical SMILES for 1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one is Cc1ccc(Br)c(C(=O)CCC2CCCO2)c1.
What is the InChIKey of 1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one?
The InChIKey is WLYVTHGCLYPRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO2/c1-10-4-6-13(15)12(9-10)14(16)7-5-11-3-2-8-17-11/h4,6,9,11H,2-3,5,7-8H2,1H3.
What are the key properties of 1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one?
1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one has a molecular weight of 297.19 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methylphenyl)-3-(oxolan-2-yl)propan-1-one is sourced from PubChem (CID 114976829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).