2-bromoacetaldehyde;N,5-dimethylpyrazine-2-carboxamide

C9H12BrN3O2 — CID 144521390

IUPAC2-bromoacetaldehyde;N,5-dimethylpyrazine-2-carboxamide
SMILESCNC(=O)c1cnc(C)cn1.O=CCBr
InChIInChI=1S/C7H9N3O.C2H3BrO/c1-5-3-10-6(4-9-5)7(11)8-2;3-1-2-4/h3-4H,1-2H3,(H,8,11);2H,1H2
InChIKeyKUYOGZCTXYLBFY-UHFFFAOYSA-N
MW274.12 g/mol
LogP0.72
Rot. Bonds2

About 2-bromoacetaldehyde;N,5-dimethylpyrazine-2-carboxamide

2-bromoacetaldehyde;N,5-dimethylpyrazine-2-carboxamide (PubChem CID 144521390) has the molecular formula C9H12BrN3O2 and a molecular weight of 274.12 g/mol. Its IUPAC name is 2-bromoacetaldehyde;N,5-dimethylpyrazine-2-carboxamide.

Molecular Properties

Compound Name2-bromoacetaldehyde;N,5-dimethylpyrazine-2-carboxamide
PubChem CID144521390
Molecular FormulaC9H12BrN3O2
Molecular Weight274.12 g/mol
Exact Mass273.01
IUPAC Name2-bromoacetaldehyde;N,5-dimethylpyrazine-2-carboxamide
SMILESCNC(=O)c1cnc(C)cn1.O=CCBr
InChIInChI=1S/C7H9N3O.C2H3BrO/c1-5-3-10-6(4-9-5)7(11)8-2;3-1-2-4/h3-4H,1-2H3,(H,8,11);2H,1H2
InChIKeyKUYOGZCTXYLBFY-UHFFFAOYSA-N
XLogP0.72
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromoacetaldehyde;N,5-dimethylpyrazine-2-carboxamide?
The IUPAC name of 2-bromoacetaldehyde;N,5-dimethylpyrazine-2-carboxamide (CID 144521390) is 2-bromoacetaldehyde;N,5-dimethylpyrazine-2-carboxamide.
What is the SMILES notation for 2-bromoacetaldehyde;N,5-dimethylpyrazine-2-carboxamide?
The canonical SMILES for 2-bromoacetaldehyde;N,5-dimethylpyrazine-2-carboxamide is CNC(=O)c1cnc(C)cn1.O=CCBr.
What is the InChIKey of 2-bromoacetaldehyde;N,5-dimethylpyrazine-2-carboxamide?
The InChIKey is KUYOGZCTXYLBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O.C2H3BrO/c1-5-3-10-6(4-9-5)7(11)8-2;3-1-2-4/h3-4H,1-2H3,(H,8,11);2H,1H2.
What are the key properties of 2-bromoacetaldehyde;N,5-dimethylpyrazine-2-carboxamide?
2-bromoacetaldehyde;N,5-dimethylpyrazine-2-carboxamide has a molecular weight of 274.12 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoacetaldehyde;N,5-dimethylpyrazine-2-carboxamide is sourced from PubChem (CID 144521390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).