2-tert-butyl-3-ethynylpyrazine

C10H12N2 — CID 140669762

IUPAC2-tert-butyl-3-ethynylpyrazine
SMILESC#Cc1nccnc1C(C)(C)C
InChIInChI=1S/C10H12N2/c1-5-8-9(10(2,3)4)12-7-6-11-8/h1,6-7H,2-4H3
InChIKeyQSHJVKPYPGRWJV-UHFFFAOYSA-N
MW160.22 g/mol
LogP1.76
Rot. Bonds

About 2-tert-butyl-3-ethynylpyrazine

2-tert-butyl-3-ethynylpyrazine (PubChem CID 140669762) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 2-tert-butyl-3-ethynylpyrazine.

Molecular Properties

Compound Name2-tert-butyl-3-ethynylpyrazine
PubChem CID140669762
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name2-tert-butyl-3-ethynylpyrazine
SMILESC#Cc1nccnc1C(C)(C)C
InChIInChI=1S/C10H12N2/c1-5-8-9(10(2,3)4)12-7-6-11-8/h1,6-7H,2-4H3
InChIKeyQSHJVKPYPGRWJV-UHFFFAOYSA-N
XLogP1.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethynyl-3-(2-methylbutan-2-yl)pyridine
CID 129132633
2-tert-butyl-3-[(2R)-3-methylbutan-2-yl]pyrazine
CID 135291647
2-ethynyl-3-fluoro-4-methylpyridine
CID 74888490
2,3-bis(trichloromethyl)pyrazine
CID 141158483
3-chloro-2-ethynyl-4-methylpyridine
CID 74888463
2-ethynyl-3-methyl-4-propan-2-ylpyridine
CID 171723353
2-tert-butyl-6-ethynyl-5-iodo-3,4-dimethoxypyridine
CID 71480751
1-tert-butyl-7,8-dihydro-5H-imidazo[1,5-a]pyrazin-6-one
CID 59825851
2-ethynyl-3-iodopyridine
CID 11310749
5,7-ditert-butylthieno[3,4-b]pyrazine
CID 134445588
5-tert-butyl-2-ethynylpyridine
CID 74788346
1-(2-ethynyl-3-pyridinyl)ethanamine
CID 74788747

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-ethynylpyrazine?
The IUPAC name of 2-tert-butyl-3-ethynylpyrazine (CID 140669762) is 2-tert-butyl-3-ethynylpyrazine.
What is the SMILES notation for 2-tert-butyl-3-ethynylpyrazine?
The canonical SMILES for 2-tert-butyl-3-ethynylpyrazine is C#Cc1nccnc1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-ethynylpyrazine?
The InChIKey is QSHJVKPYPGRWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2/c1-5-8-9(10(2,3)4)12-7-6-11-8/h1,6-7H,2-4H3.
What are the key properties of 2-tert-butyl-3-ethynylpyrazine?
2-tert-butyl-3-ethynylpyrazine has a molecular weight of 160.22 g/mol, XLogP of 1.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-ethynylpyrazine is sourced from PubChem (CID 140669762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).