6-bromo-3-[(2-methylphenyl)methyl]-3H-2-benzofuran-1-one

C16H13BrO2 — CID 169090875

IUPAC6-bromo-3-[(2-methylphenyl)methyl]-3H-2-benzofuran-1-one
SMILESCc1ccccc1CC1OC(=O)c2cc(Br)ccc21
InChIInChI=1S/C16H13BrO2/c1-10-4-2-3-5-11(10)8-15-13-7-6-12(17)9-14(13)16(18)19-15/h2-7,9,15H,8H2,1H3
InChIKeyRNCSGRDBGGNKBC-UHFFFAOYSA-N
MW317.18 g/mol
LogP4.21
Rot. Bonds2

About 6-bromo-3-[(2-methylphenyl)methyl]-3H-2-benzofuran-1-one

6-bromo-3-[(2-methylphenyl)methyl]-3H-2-benzofuran-1-one (PubChem CID 169090875) has the molecular formula C16H13BrO2 and a molecular weight of 317.18 g/mol. Its IUPAC name is 6-bromo-3-[(2-methylphenyl)methyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-bromo-3-[(2-methylphenyl)methyl]-3H-2-benzofuran-1-one
PubChem CID169090875
Molecular FormulaC16H13BrO2
Molecular Weight317.18 g/mol
Exact Mass316.01
IUPAC Name6-bromo-3-[(2-methylphenyl)methyl]-3H-2-benzofuran-1-one
SMILESCc1ccccc1CC1OC(=O)c2cc(Br)ccc21
InChIInChI=1S/C16H13BrO2/c1-10-4-2-3-5-11(10)8-15-13-7-6-12(17)9-14(13)16(18)19-15/h2-7,9,15H,8H2,1H3
InChIKeyRNCSGRDBGGNKBC-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[(5-bromo-3-oxo-1H-2-benzofuran-1-yl)methyl]phenyl] carbamate
CID 175498875
5-bromo-1-methyl-3-[(2-methylphenyl)methyl]-3H-indol-2-one
CID 43912532
N-[2-[(5-amino-3-oxo-1H-2-benzofuran-1-yl)methyl]phenyl]acetamide
CID 170562056
2-[[(1R)-3-oxo-1H-2-benzofuran-1-yl]methyl]benzoic acid
CID 7000033
3-ethyl-6-methyl-3H-2-benzofuran-1-one;yttrium
CID 160794702
7-bromo-2-[(2-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyridine
CID 117135083
7-bromo-2-(2-methylphenyl)-2,3-dihydrochromen-4-one
CID 114673081
3-[2-(2-methylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 127046240
(3S,4S)-3-ethyl-4,7-dimethyl-3,4-dihydroisochromen-1-one
CID 132563219
1-(2,5-dibromophenyl)-2-(2-methylphenyl)ethanone
CID 114373318
2-[(1S)-5-hydroxy-3-oxo-1H-2-benzofuran-1-yl]acetic acid
CID 800899
4-bromo-2-[(2-methylphenyl)methyl]phenol
CID 164892192

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2-methylphenyl)methyl]-3H-2-benzofuran-1-one?
The IUPAC name of 6-bromo-3-[(2-methylphenyl)methyl]-3H-2-benzofuran-1-one (CID 169090875) is 6-bromo-3-[(2-methylphenyl)methyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-bromo-3-[(2-methylphenyl)methyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 6-bromo-3-[(2-methylphenyl)methyl]-3H-2-benzofuran-1-one is Cc1ccccc1CC1OC(=O)c2cc(Br)ccc21.
What is the InChIKey of 6-bromo-3-[(2-methylphenyl)methyl]-3H-2-benzofuran-1-one?
The InChIKey is RNCSGRDBGGNKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO2/c1-10-4-2-3-5-11(10)8-15-13-7-6-12(17)9-14(13)16(18)19-15/h2-7,9,15H,8H2,1H3.
What are the key properties of 6-bromo-3-[(2-methylphenyl)methyl]-3H-2-benzofuran-1-one?
6-bromo-3-[(2-methylphenyl)methyl]-3H-2-benzofuran-1-one has a molecular weight of 317.18 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[(2-methylphenyl)methyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 169090875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).