1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-methylpyrazine-2,3-dione

C12H17BrN2O3 — CID 65006535

IUPAC1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(CC2(CBr)CCOCC2)c(=O)c1=O
InChIInChI=1S/C12H17BrN2O3/c1-14-4-5-15(11(17)10(14)16)9-12(8-13)2-6-18-7-3-12/h4-5H,2-3,6-9H2,1H3
InChIKeyQLIRVORQCXLNHY-UHFFFAOYSA-N
MW317.18 g/mol
LogP0.74
Rot. Bonds3

About 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-methylpyrazine-2,3-dione

1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-methylpyrazine-2,3-dione (PubChem CID 65006535) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-methylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-methylpyrazine-2,3-dione
PubChem CID65006535
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-methylpyrazine-2,3-dione
SMILESCn1ccn(CC2(CBr)CCOCC2)c(=O)c1=O
InChIInChI=1S/C12H17BrN2O3/c1-14-4-5-15(11(17)10(14)16)9-12(8-13)2-6-18-7-3-12/h4-5H,2-3,6-9H2,1H3
InChIKeyQLIRVORQCXLNHY-UHFFFAOYSA-N
XLogP0.74
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-methylpyrazine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-methylpyrazine-2,3-dione?
The IUPAC name of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-methylpyrazine-2,3-dione (CID 65006535) is 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-methylpyrazine-2,3-dione.
What is the SMILES notation for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-methylpyrazine-2,3-dione?
The canonical SMILES for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-methylpyrazine-2,3-dione is Cn1ccn(CC2(CBr)CCOCC2)c(=O)c1=O.
What is the InChIKey of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-methylpyrazine-2,3-dione?
The InChIKey is QLIRVORQCXLNHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-14-4-5-15(11(17)10(14)16)9-12(8-13)2-6-18-7-3-12/h4-5H,2-3,6-9H2,1H3.
What are the key properties of 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-methylpyrazine-2,3-dione?
1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-methylpyrazine-2,3-dione has a molecular weight of 317.18 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(bromomethyl)oxan-4-yl]methyl]-4-methylpyrazine-2,3-dione is sourced from PubChem (CID 65006535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).