5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane

C15H25BrO2 — CID 142367482

IUPAC5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane
SMILESCC.CC.CC.Cc1c(Br)ccc2c1COC2=O
InChIInChI=1S/C9H7BrO2.3C2H6/c1-5-7-4-12-9(11)6(7)2-3-8(5)10;3*1-2/h2-3H,4H2,1H3;3*1-2H3
InChIKeyUQAQCZZKQPEMRL-UHFFFAOYSA-N
MW317.27 g/mol
LogP5.51
Rot. Bonds

About 5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane

5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane (PubChem CID 142367482) has the molecular formula C15H25BrO2 and a molecular weight of 317.27 g/mol. Its IUPAC name is 5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane.

Molecular Properties

Compound Name5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane
PubChem CID142367482
Molecular FormulaC15H25BrO2
Molecular Weight317.27 g/mol
Exact Mass316.10
IUPAC Name5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane
SMILESCC.CC.CC.Cc1c(Br)ccc2c1COC2=O
InChIInChI=1S/C9H7BrO2.3C2H6/c1-5-7-4-12-9(11)6(7)2-3-8(5)10;3*1-2/h2-3H,4H2,1H3;3*1-2H3
InChIKeyUQAQCZZKQPEMRL-UHFFFAOYSA-N
XLogP5.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.27
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-5-methyl-3,4-dihydroisochromen-1-one
CID 67517345
5-fluoro-4-methyl-3H-2-benzofuran-1-one
CID 130120798
4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde
CID 118174393
4-methyl-1-oxo-3H-2-benzofuran-5-carbonitrile
CID 122620206
5-bromo-1-oxo-3H-2-benzofuran-4-carbaldehyde
CID 169201248
4-methyl-5-[(2R)-oxiran-2-yl]-3H-2-benzofuran-1-one
CID 59568646
5-bromo-4-(2-hydroxyethyl)-3H-2-benzofuran-1-one
CID 66644089
5-bromo-4-hydroxy-3H-2-benzofuran-1-one;5-bromo-4-methoxy-3H-2-benzofuran-1-one
CID 158192165
5-[(1S,2R)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
CID 129409017
5-[(1R,2S)-1,2-dihydroxypropyl]-4-methyl-3H-2-benzofuran-1-one
CID 129409020
5-[(2S)-1-hydroxypropan-2-yl]-4-methyl-3H-2-benzofuran-1-one
CID 124560268
4-methyl-5-(2-methyloxetan-2-yl)-3H-2-benzofuran-1-one
CID 175547789

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane?
The IUPAC name of 5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane (CID 142367482) is 5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane.
What is the SMILES notation for 5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane?
The canonical SMILES for 5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane is CC.CC.CC.Cc1c(Br)ccc2c1COC2=O.
What is the InChIKey of 5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane?
The InChIKey is UQAQCZZKQPEMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO2.3C2H6/c1-5-7-4-12-9(11)6(7)2-3-8(5)10;3*1-2/h2-3H,4H2,1H3;3*1-2H3.
What are the key properties of 5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane?
5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane has a molecular weight of 317.27 g/mol, XLogP of 5.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methyl-3H-2-benzofuran-1-one;ethane is sourced from PubChem (CID 142367482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).