3-acetyl-3-[(5-bromo-3-pyridinyl)methyl]oxolan-2-one

C12H12BrNO3 — CID 103343750

IUPAC3-acetyl-3-[(5-bromo-3-pyridinyl)methyl]oxolan-2-one
SMILESCC(=O)C1(Cc2cncc(Br)c2)CCOC1=O
InChIInChI=1S/C12H12BrNO3/c1-8(15)12(2-3-17-11(12)16)5-9-4-10(13)7-14-6-9/h4,6-7H,2-3,5H2,1H3
InChIKeyRVBMSNNFGVPZSV-UHFFFAOYSA-N
MW298.14 g/mol
LogP1.91
Rot. Bonds3

About 3-acetyl-3-[(5-bromo-3-pyridinyl)methyl]oxolan-2-one

3-acetyl-3-[(5-bromo-3-pyridinyl)methyl]oxolan-2-one (PubChem CID 103343750) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is 3-acetyl-3-[(5-bromo-3-pyridinyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name3-acetyl-3-[(5-bromo-3-pyridinyl)methyl]oxolan-2-one
PubChem CID103343750
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Name3-acetyl-3-[(5-bromo-3-pyridinyl)methyl]oxolan-2-one
SMILESCC(=O)C1(Cc2cncc(Br)c2)CCOC1=O
InChIInChI=1S/C12H12BrNO3/c1-8(15)12(2-3-17-11(12)16)5-9-4-10(13)7-14-6-9/h4,6-7H,2-3,5H2,1H3
InChIKeyRVBMSNNFGVPZSV-UHFFFAOYSA-N
XLogP1.91
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-[(5-bromo-3-pyridinyl)methyl]oxolan-2-one?
The IUPAC name of 3-acetyl-3-[(5-bromo-3-pyridinyl)methyl]oxolan-2-one (CID 103343750) is 3-acetyl-3-[(5-bromo-3-pyridinyl)methyl]oxolan-2-one.
What is the SMILES notation for 3-acetyl-3-[(5-bromo-3-pyridinyl)methyl]oxolan-2-one?
The canonical SMILES for 3-acetyl-3-[(5-bromo-3-pyridinyl)methyl]oxolan-2-one is CC(=O)C1(Cc2cncc(Br)c2)CCOC1=O.
What is the InChIKey of 3-acetyl-3-[(5-bromo-3-pyridinyl)methyl]oxolan-2-one?
The InChIKey is RVBMSNNFGVPZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-8(15)12(2-3-17-11(12)16)5-9-4-10(13)7-14-6-9/h4,6-7H,2-3,5H2,1H3.
What are the key properties of 3-acetyl-3-[(5-bromo-3-pyridinyl)methyl]oxolan-2-one?
3-acetyl-3-[(5-bromo-3-pyridinyl)methyl]oxolan-2-one has a molecular weight of 298.14 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-[(5-bromo-3-pyridinyl)methyl]oxolan-2-one is sourced from PubChem (CID 103343750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).