(4-iodophenyl) 5-methylpyrazine-2-carboxylate

C12H9IN2O2 — CID 47099393

IUPAC(4-iodophenyl) 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)Oc2ccc(I)cc2)cn1
InChIInChI=1S/C12H9IN2O2/c1-8-6-15-11(7-14-8)12(16)17-10-4-2-9(13)3-5-10/h2-7H,1H3
InChIKeyRKRIUFAQRKXLIE-UHFFFAOYSA-N
MW340.12 g/mol
LogP2.61
Rot. Bonds2

About (4-iodophenyl) 5-methylpyrazine-2-carboxylate

(4-iodophenyl) 5-methylpyrazine-2-carboxylate (PubChem CID 47099393) has the molecular formula C12H9IN2O2 and a molecular weight of 340.12 g/mol. Its IUPAC name is (4-iodophenyl) 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name(4-iodophenyl) 5-methylpyrazine-2-carboxylate
PubChem CID47099393
Molecular FormulaC12H9IN2O2
Molecular Weight340.12 g/mol
Exact Mass339.97
IUPAC Name(4-iodophenyl) 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)Oc2ccc(I)cc2)cn1
InChIInChI=1S/C12H9IN2O2/c1-8-6-15-11(7-14-8)12(16)17-10-4-2-9(13)3-5-10/h2-7H,1H3
InChIKeyRKRIUFAQRKXLIE-UHFFFAOYSA-N
XLogP2.61
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.12
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-iodophenyl) 5-methylpyrazine-2-carboxylate 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 (4-iodophenyl) 5-methylpyrazine-2-carboxylate?
The IUPAC name of (4-iodophenyl) 5-methylpyrazine-2-carboxylate (CID 47099393) is (4-iodophenyl) 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for (4-iodophenyl) 5-methylpyrazine-2-carboxylate?
The canonical SMILES for (4-iodophenyl) 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)Oc2ccc(I)cc2)cn1.
What is the InChIKey of (4-iodophenyl) 5-methylpyrazine-2-carboxylate?
The InChIKey is RKRIUFAQRKXLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN2O2/c1-8-6-15-11(7-14-8)12(16)17-10-4-2-9(13)3-5-10/h2-7H,1H3.
What are the key properties of (4-iodophenyl) 5-methylpyrazine-2-carboxylate?
(4-iodophenyl) 5-methylpyrazine-2-carboxylate has a molecular weight of 340.12 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl) 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 47099393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).