6-(2-bromoacetyl)-3-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one

C9H7BrN2O3 — CID 19079305

IUPAC6-(2-bromoacetyl)-3-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCn1c(=O)oc2cc(C(=O)CBr)cnc21
InChIInChI=1S/C9H7BrN2O3/c1-12-8-7(15-9(12)14)2-5(4-11-8)6(13)3-10/h2,4H,3H2,1H3
InChIKeyDGCWVFJDSOGYPX-UHFFFAOYSA-N
MW271.07 g/mol
LogP1.10
Rot. Bonds2

About 6-(2-bromoacetyl)-3-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one

6-(2-bromoacetyl)-3-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 19079305) has the molecular formula C9H7BrN2O3 and a molecular weight of 271.07 g/mol. Its IUPAC name is 6-(2-bromoacetyl)-3-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name6-(2-bromoacetyl)-3-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID19079305
Molecular FormulaC9H7BrN2O3
Molecular Weight271.07 g/mol
Exact Mass269.96
IUPAC Name6-(2-bromoacetyl)-3-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCn1c(=O)oc2cc(C(=O)CBr)cnc21
InChIInChI=1S/C9H7BrN2O3/c1-12-8-7(15-9(12)14)2-5(4-11-8)6(13)3-10/h2,4H,3H2,1H3
InChIKeyDGCWVFJDSOGYPX-UHFFFAOYSA-N
XLogP1.10
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-bromoacetyl)-3-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 6-(2-bromoacetyl)-3-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 19079305) is 6-(2-bromoacetyl)-3-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 6-(2-bromoacetyl)-3-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 6-(2-bromoacetyl)-3-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one is Cn1c(=O)oc2cc(C(=O)CBr)cnc21.
What is the InChIKey of 6-(2-bromoacetyl)-3-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is DGCWVFJDSOGYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O3/c1-12-8-7(15-9(12)14)2-5(4-11-8)6(13)3-10/h2,4H,3H2,1H3.
What are the key properties of 6-(2-bromoacetyl)-3-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one?
6-(2-bromoacetyl)-3-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 271.07 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromoacetyl)-3-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 19079305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).