5-iodo-3-methylpyrazine-2-carbaldehyde

C6H5IN2O — CID 89197753

IUPAC5-iodo-3-methylpyrazine-2-carbaldehyde
SMILESCc1nc(I)cnc1C=O
InChIInChI=1S/C6H5IN2O/c1-4-5(3-10)8-2-6(7)9-4/h2-3H,1H3
InChIKeyKCVLPWAZXQOTGQ-UHFFFAOYSA-N
MW248.02 g/mol
LogP1.20
Rot. Bonds1

About 5-iodo-3-methylpyrazine-2-carbaldehyde

5-iodo-3-methylpyrazine-2-carbaldehyde (PubChem CID 89197753) has the molecular formula C6H5IN2O and a molecular weight of 248.02 g/mol. Its IUPAC name is 5-iodo-3-methylpyrazine-2-carbaldehyde.

Molecular Properties

Compound Name5-iodo-3-methylpyrazine-2-carbaldehyde
PubChem CID89197753
Molecular FormulaC6H5IN2O
Molecular Weight248.02 g/mol
Exact Mass247.94
IUPAC Name5-iodo-3-methylpyrazine-2-carbaldehyde
SMILESCc1nc(I)cnc1C=O
InChIInChI=1S/C6H5IN2O/c1-4-5(3-10)8-2-6(7)9-4/h2-3H,1H3
InChIKeyKCVLPWAZXQOTGQ-UHFFFAOYSA-N
XLogP1.20
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.02
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-methylpyrazine-2-carbaldehyde?
The IUPAC name of 5-iodo-3-methylpyrazine-2-carbaldehyde (CID 89197753) is 5-iodo-3-methylpyrazine-2-carbaldehyde.
What is the SMILES notation for 5-iodo-3-methylpyrazine-2-carbaldehyde?
The canonical SMILES for 5-iodo-3-methylpyrazine-2-carbaldehyde is Cc1nc(I)cnc1C=O.
What is the InChIKey of 5-iodo-3-methylpyrazine-2-carbaldehyde?
The InChIKey is KCVLPWAZXQOTGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5IN2O/c1-4-5(3-10)8-2-6(7)9-4/h2-3H,1H3.
What are the key properties of 5-iodo-3-methylpyrazine-2-carbaldehyde?
5-iodo-3-methylpyrazine-2-carbaldehyde has a molecular weight of 248.02 g/mol, XLogP of 1.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-methylpyrazine-2-carbaldehyde is sourced from PubChem (CID 89197753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).