1-tert-butyl-3-iodopyrazin-2-one

C8H11IN2O — CID 114619505

IUPAC1-tert-butyl-3-iodopyrazin-2-one
SMILESCC(C)(C)n1ccnc(I)c1=O
InChIInChI=1S/C8H11IN2O/c1-8(2,3)11-5-4-10-6(9)7(11)12/h4-5H,1-3H3
InChIKeySBMVCRMZZGATBA-UHFFFAOYSA-N
MW278.09 g/mol
LogP1.60
Rot. Bonds

About 1-tert-butyl-3-iodopyrazin-2-one

1-tert-butyl-3-iodopyrazin-2-one (PubChem CID 114619505) has the molecular formula C8H11IN2O and a molecular weight of 278.09 g/mol. Its IUPAC name is 1-tert-butyl-3-iodopyrazin-2-one.

Molecular Properties

Compound Name1-tert-butyl-3-iodopyrazin-2-one
PubChem CID114619505
Molecular FormulaC8H11IN2O
Molecular Weight278.09 g/mol
Exact Mass277.99
IUPAC Name1-tert-butyl-3-iodopyrazin-2-one
SMILESCC(C)(C)n1ccnc(I)c1=O
InChIInChI=1S/C8H11IN2O/c1-8(2,3)11-5-4-10-6(9)7(11)12/h4-5H,1-3H3
InChIKeySBMVCRMZZGATBA-UHFFFAOYSA-N
XLogP1.60
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.09
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-iodopyrazin-2-one?
The IUPAC name of 1-tert-butyl-3-iodopyrazin-2-one (CID 114619505) is 1-tert-butyl-3-iodopyrazin-2-one.
What is the SMILES notation for 1-tert-butyl-3-iodopyrazin-2-one?
The canonical SMILES for 1-tert-butyl-3-iodopyrazin-2-one is CC(C)(C)n1ccnc(I)c1=O.
What is the InChIKey of 1-tert-butyl-3-iodopyrazin-2-one?
The InChIKey is SBMVCRMZZGATBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O/c1-8(2,3)11-5-4-10-6(9)7(11)12/h4-5H,1-3H3.
What are the key properties of 1-tert-butyl-3-iodopyrazin-2-one?
1-tert-butyl-3-iodopyrazin-2-one has a molecular weight of 278.09 g/mol, XLogP of 1.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-iodopyrazin-2-one is sourced from PubChem (CID 114619505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).