6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one

C10H8BrNO3 — CID 116859829

IUPAC6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
SMILESCC(=O)C(Br)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C10H8BrNO3/c1-5(13)9(11)6-2-3-7-8(4-6)15-10(14)12-7/h2-4,9H,1H3,(H,12,14)
InChIKeyLVBPQPRQISKSHR-UHFFFAOYSA-N
MW270.08 g/mol
LogP2.15
Rot. Bonds2

About 6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one

6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one (PubChem CID 116859829) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is 6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
PubChem CID116859829
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one
SMILESCC(=O)C(Br)c1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C10H8BrNO3/c1-5(13)9(11)6-2-3-7-8(4-6)15-10(14)12-7/h2-4,9H,1H3,(H,12,14)
InChIKeyLVBPQPRQISKSHR-UHFFFAOYSA-N
XLogP2.15
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-[bromo-(3,5-dimethylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61096755
6-(1-hydroxy-2-oxobutyl)-3H-1,3-benzoxazol-2-one
CID 116835871
6-[bromo-(4-methylsulfanylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 79206387
6-[bromo-(3-methylphenyl)methyl]-3H-1,3-benzoxazol-2-one
CID 61098959
5-(1-bromo-2-oxopropyl)-1,3-dihydrobenzimidazol-2-one
CID 116859823
6-(1-methylsulfanylethyl)-3H-1,3-benzoxazol-2-one
CID 126621176
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983
6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one
CID 116827127
6-(1-amino-3-methylbutan-2-yl)-3H-1,3-benzoxazol-2-one
CID 82494013
6-(1-hydroxybutyl)-3H-1,3-benzoxazol-2-one
CID 61089511
6-[(3-bromo-4-methylphenyl)-hydroxymethyl]-3H-1,3-benzoxazol-2-one
CID 81475814
2-amino-N-methyl-2-(2-oxo-3H-1,3-benzoxazol-6-yl)acetohydrazide
CID 116848980

Frequently Asked Questions

What is the IUPAC name of 6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one (CID 116859829) is 6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one is CC(=O)C(Br)c1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is LVBPQPRQISKSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c1-5(13)9(11)6-2-3-7-8(4-6)15-10(14)12-7/h2-4,9H,1H3,(H,12,14).
What are the key properties of 6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one?
6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 270.08 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-bromo-2-oxopropyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 116859829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).