1-(3-iodo-2,2-dimethylpropyl)pyrazin-2-one

C9H13IN2O — CID 146169850

IUPAC1-(3-iodo-2,2-dimethylpropyl)pyrazin-2-one
SMILESCC(C)(CI)Cn1ccncc1=O
InChIInChI=1S/C9H13IN2O/c1-9(2,6-10)7-12-4-3-11-5-8(12)13/h3-5H,6-7H2,1-2H3
InChIKeyUPKBHAFQKLTXFI-UHFFFAOYSA-N
MW292.12 g/mol
LogP1.70
Rot. Bonds3

About 1-(3-iodo-2,2-dimethylpropyl)pyrazin-2-one

1-(3-iodo-2,2-dimethylpropyl)pyrazin-2-one (PubChem CID 146169850) has the molecular formula C9H13IN2O and a molecular weight of 292.12 g/mol. Its IUPAC name is 1-(3-iodo-2,2-dimethylpropyl)pyrazin-2-one.

Molecular Properties

Compound Name1-(3-iodo-2,2-dimethylpropyl)pyrazin-2-one
PubChem CID146169850
Molecular FormulaC9H13IN2O
Molecular Weight292.12 g/mol
Exact Mass292.01
IUPAC Name1-(3-iodo-2,2-dimethylpropyl)pyrazin-2-one
SMILESCC(C)(CI)Cn1ccncc1=O
InChIInChI=1S/C9H13IN2O/c1-9(2,6-10)7-12-4-3-11-5-8(12)13/h3-5H,6-7H2,1-2H3
InChIKeyUPKBHAFQKLTXFI-UHFFFAOYSA-N
XLogP1.70
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-isopentyl-2(1H)-pyrazinone
CID 6428852
1-Tert-butylpyrazin-2-one
CID 20658707
1-(2-Methylpropyl)pyrazin-2-one
CID 58125219
1-Butan-2-ylpyrazin-2-one
CID 66924608
1-(2-Methylbutan-2-yl)pyrazin-2-one
CID 89111863
1-Propylpyrazin-2-one
CID 118932920
Ethane;1-ethylpyrazin-2-one
CID 143160745
3-Iodo-1-(2-methylpropyl)pyrazin-2-one
CID 114619495
1-Tert-butyl-3-iodopyrazin-2-one
CID 114619505
3-Iodo-1-propylpyrazin-2-one
CID 114619532
1-(3,3-Dimethylbutyl)pyrazin-2-one
CID 130538394
1-Butylpyrazin-2-one
CID 130538408

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodo-2,2-dimethylpropyl)pyrazin-2-one?
The IUPAC name of 1-(3-iodo-2,2-dimethylpropyl)pyrazin-2-one (CID 146169850) is 1-(3-iodo-2,2-dimethylpropyl)pyrazin-2-one.
What is the SMILES notation for 1-(3-iodo-2,2-dimethylpropyl)pyrazin-2-one?
The canonical SMILES for 1-(3-iodo-2,2-dimethylpropyl)pyrazin-2-one is CC(C)(CI)Cn1ccncc1=O.
What is the InChIKey of 1-(3-iodo-2,2-dimethylpropyl)pyrazin-2-one?
The InChIKey is UPKBHAFQKLTXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2O/c1-9(2,6-10)7-12-4-3-11-5-8(12)13/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-(3-iodo-2,2-dimethylpropyl)pyrazin-2-one?
1-(3-iodo-2,2-dimethylpropyl)pyrazin-2-one has a molecular weight of 292.12 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodo-2,2-dimethylpropyl)pyrazin-2-one is sourced from PubChem (CID 146169850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).