2-methylpropanal;2-methylpyrazine

C9H14N2O — CID 145021428

IUPAC2-methylpropanal;2-methylpyrazine
SMILESCC(C)C=O.Cc1cnccn1
InChIInChI=1S/C5H6N2.C4H8O/c1-5-4-6-2-3-7-5;1-4(2)3-5/h2-4H,1H3;3-4H,1-2H3
InChIKeyGISVMJQDBPGNEL-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.63
Rot. Bonds1

About 2-methylpropanal;2-methylpyrazine

2-methylpropanal;2-methylpyrazine (PubChem CID 145021428) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-methylpropanal;2-methylpyrazine.

Molecular Properties

Compound Name2-methylpropanal;2-methylpyrazine
PubChem CID145021428
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name2-methylpropanal;2-methylpyrazine
SMILESCC(C)C=O.Cc1cnccn1
InChIInChI=1S/C5H6N2.C4H8O/c1-5-4-6-2-3-7-5;1-4(2)3-5/h2-4H,1H3;3-4H,1-2H3
InChIKeyGISVMJQDBPGNEL-UHFFFAOYSA-N
XLogP1.63
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropanal;2-methylpyrazine?
The IUPAC name of 2-methylpropanal;2-methylpyrazine (CID 145021428) is 2-methylpropanal;2-methylpyrazine.
What is the SMILES notation for 2-methylpropanal;2-methylpyrazine?
The canonical SMILES for 2-methylpropanal;2-methylpyrazine is CC(C)C=O.Cc1cnccn1.
What is the InChIKey of 2-methylpropanal;2-methylpyrazine?
The InChIKey is GISVMJQDBPGNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2.C4H8O/c1-5-4-6-2-3-7-5;1-4(2)3-5/h2-4H,1H3;3-4H,1-2H3.
What are the key properties of 2-methylpropanal;2-methylpyrazine?
2-methylpropanal;2-methylpyrazine has a molecular weight of 166.22 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanal;2-methylpyrazine is sourced from PubChem (CID 145021428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).