1-(9-bromononyl)-4-methylpyrazine-2,3-dione

C14H23BrN2O2 — CID 105343121

IUPAC1-(9-bromononyl)-4-methylpyrazine-2,3-dione
SMILESCn1ccn(CCCCCCCCCBr)c(=O)c1=O
InChIInChI=1S/C14H23BrN2O2/c1-16-11-12-17(14(19)13(16)18)10-8-6-4-2-3-5-7-9-15/h11-12H,2-10H2,1H3
InChIKeyAJADBLRXOGPGRT-UHFFFAOYSA-N
MW331.25 g/mol
LogP2.67
Rot. Bonds9

About 1-(9-bromononyl)-4-methylpyrazine-2,3-dione

1-(9-bromononyl)-4-methylpyrazine-2,3-dione (PubChem CID 105343121) has the molecular formula C14H23BrN2O2 and a molecular weight of 331.25 g/mol. Its IUPAC name is 1-(9-bromononyl)-4-methylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-(9-bromononyl)-4-methylpyrazine-2,3-dione
PubChem CID105343121
Molecular FormulaC14H23BrN2O2
Molecular Weight331.25 g/mol
Exact Mass330.09
IUPAC Name1-(9-bromononyl)-4-methylpyrazine-2,3-dione
SMILESCn1ccn(CCCCCCCCCBr)c(=O)c1=O
InChIInChI=1S/C14H23BrN2O2/c1-16-11-12-17(14(19)13(16)18)10-8-6-4-2-3-5-7-9-15/h11-12H,2-10H2,1H3
InChIKeyAJADBLRXOGPGRT-UHFFFAOYSA-N
XLogP2.67
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(9-bromononyl)-4-methylpyrazine-2,3-dione?
The IUPAC name of 1-(9-bromononyl)-4-methylpyrazine-2,3-dione (CID 105343121) is 1-(9-bromononyl)-4-methylpyrazine-2,3-dione.
What is the SMILES notation for 1-(9-bromononyl)-4-methylpyrazine-2,3-dione?
The canonical SMILES for 1-(9-bromononyl)-4-methylpyrazine-2,3-dione is Cn1ccn(CCCCCCCCCBr)c(=O)c1=O.
What is the InChIKey of 1-(9-bromononyl)-4-methylpyrazine-2,3-dione?
The InChIKey is AJADBLRXOGPGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2O2/c1-16-11-12-17(14(19)13(16)18)10-8-6-4-2-3-5-7-9-15/h11-12H,2-10H2,1H3.
What are the key properties of 1-(9-bromononyl)-4-methylpyrazine-2,3-dione?
1-(9-bromononyl)-4-methylpyrazine-2,3-dione has a molecular weight of 331.25 g/mol, XLogP of 2.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-bromononyl)-4-methylpyrazine-2,3-dione is sourced from PubChem (CID 105343121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).