1-(5-bromo-2H-1,3-benzoxazol-3-yl)propan-2-one

C10H10BrNO2 — CID 158037358

IUPAC1-(5-bromo-2H-1,3-benzoxazol-3-yl)propan-2-one
SMILESCC(=O)CN1COc2ccc(Br)cc21
InChIInChI=1S/C10H10BrNO2/c1-7(13)5-12-6-14-10-3-2-8(11)4-9(10)12/h2-4H,5-6H2,1H3
InChIKeyFHXNQAFSKKTQNJ-UHFFFAOYSA-N
MW256.10 g/mol
LogP2.19
Rot. Bonds2

About 1-(5-bromo-2H-1,3-benzoxazol-3-yl)propan-2-one

1-(5-bromo-2H-1,3-benzoxazol-3-yl)propan-2-one (PubChem CID 158037358) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 1-(5-bromo-2H-1,3-benzoxazol-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(5-bromo-2H-1,3-benzoxazol-3-yl)propan-2-one
PubChem CID158037358
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name1-(5-bromo-2H-1,3-benzoxazol-3-yl)propan-2-one
SMILESCC(=O)CN1COc2ccc(Br)cc21
InChIInChI=1S/C10H10BrNO2/c1-7(13)5-12-6-14-10-3-2-8(11)4-9(10)12/h2-4H,5-6H2,1H3
InChIKeyFHXNQAFSKKTQNJ-UHFFFAOYSA-N
XLogP2.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-4-(3-methoxy-2-oxopropyl)-1,4-benzoxazin-3-one
CID 107507687
6-bromo-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 84641701
2-[(3-ethyl-2H-1,3-benzoxazol-5-yl)-methylamino]propanoic acid
CID 54032091
6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818
6-bromo-4-[(4-chlorophenyl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 84611768
6-bromo-4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 68788129
1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 122238839
5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
6-bromo-1-methyl-4-(3-oxobutyl)-3H-quinoxalin-2-one
CID 117030471
5-bromo-3,3-dimethyl-1-(2-oxopropyl)indol-2-one
CID 170376462
2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde
CID 62024846
6-bromo-2,2,3,3-tetradeuterio-1,4-benzodioxine
CID 137498464

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2H-1,3-benzoxazol-3-yl)propan-2-one?
The IUPAC name of 1-(5-bromo-2H-1,3-benzoxazol-3-yl)propan-2-one (CID 158037358) is 1-(5-bromo-2H-1,3-benzoxazol-3-yl)propan-2-one.
What is the SMILES notation for 1-(5-bromo-2H-1,3-benzoxazol-3-yl)propan-2-one?
The canonical SMILES for 1-(5-bromo-2H-1,3-benzoxazol-3-yl)propan-2-one is CC(=O)CN1COc2ccc(Br)cc21.
What is the InChIKey of 1-(5-bromo-2H-1,3-benzoxazol-3-yl)propan-2-one?
The InChIKey is FHXNQAFSKKTQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-7(13)5-12-6-14-10-3-2-8(11)4-9(10)12/h2-4H,5-6H2,1H3.
What are the key properties of 1-(5-bromo-2H-1,3-benzoxazol-3-yl)propan-2-one?
1-(5-bromo-2H-1,3-benzoxazol-3-yl)propan-2-one has a molecular weight of 256.10 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2H-1,3-benzoxazol-3-yl)propan-2-one is sourced from PubChem (CID 158037358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).