(6-iodo-5-methoxy-3-propan-2-ylpyrazin-2-yl) acetate

C10H13IN2O3 — CID 130474264

IUPAC(6-iodo-5-methoxy-3-propan-2-ylpyrazin-2-yl) acetate
SMILESCOc1nc(C(C)C)c(OC(C)=O)nc1I
InChIInChI=1S/C10H13IN2O3/c1-5(2)7-9(16-6(3)14)13-8(11)10(12-7)15-4/h5H,1-4H3
InChIKeyKNLXMDSICQQWMV-UHFFFAOYSA-N
MW336.13 g/mol
LogP2.14
Rot. Bonds3

About (6-iodo-5-methoxy-3-propan-2-ylpyrazin-2-yl) acetate

(6-iodo-5-methoxy-3-propan-2-ylpyrazin-2-yl) acetate (PubChem CID 130474264) has the molecular formula C10H13IN2O3 and a molecular weight of 336.13 g/mol. Its IUPAC name is (6-iodo-5-methoxy-3-propan-2-ylpyrazin-2-yl) acetate.

Molecular Properties

Compound Name(6-iodo-5-methoxy-3-propan-2-ylpyrazin-2-yl) acetate
PubChem CID130474264
Molecular FormulaC10H13IN2O3
Molecular Weight336.13 g/mol
Exact Mass336.00
IUPAC Name(6-iodo-5-methoxy-3-propan-2-ylpyrazin-2-yl) acetate
SMILESCOc1nc(C(C)C)c(OC(C)=O)nc1I
InChIInChI=1S/C10H13IN2O3/c1-5(2)7-9(16-6(3)14)13-8(11)10(12-7)15-4/h5H,1-4H3
InChIKeyKNLXMDSICQQWMV-UHFFFAOYSA-N
XLogP2.14
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-iodo-5-methoxy-3-propan-2-ylpyrazin-2-yl) acetate?
The IUPAC name of (6-iodo-5-methoxy-3-propan-2-ylpyrazin-2-yl) acetate (CID 130474264) is (6-iodo-5-methoxy-3-propan-2-ylpyrazin-2-yl) acetate.
What is the SMILES notation for (6-iodo-5-methoxy-3-propan-2-ylpyrazin-2-yl) acetate?
The canonical SMILES for (6-iodo-5-methoxy-3-propan-2-ylpyrazin-2-yl) acetate is COc1nc(C(C)C)c(OC(C)=O)nc1I.
What is the InChIKey of (6-iodo-5-methoxy-3-propan-2-ylpyrazin-2-yl) acetate?
The InChIKey is KNLXMDSICQQWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IN2O3/c1-5(2)7-9(16-6(3)14)13-8(11)10(12-7)15-4/h5H,1-4H3.
What are the key properties of (6-iodo-5-methoxy-3-propan-2-ylpyrazin-2-yl) acetate?
(6-iodo-5-methoxy-3-propan-2-ylpyrazin-2-yl) acetate has a molecular weight of 336.13 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-iodo-5-methoxy-3-propan-2-ylpyrazin-2-yl) acetate is sourced from PubChem (CID 130474264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).