2-isocyano-3-propan-2-ylpyrazine

C8H9N3 — CID 59589268

IUPAC2-isocyano-3-propan-2-ylpyrazine
SMILES[C-]#[N+]c1nccnc1C(C)C
InChIInChI=1S/C8H9N3/c1-6(2)7-8(9-3)11-5-4-10-7/h4-6H,1-2H3
InChIKeyGSCYIQCMGLZLAZ-UHFFFAOYSA-N
MW147.18 g/mol
LogP2.15
Rot. Bonds1

About 2-isocyano-3-propan-2-ylpyrazine

2-isocyano-3-propan-2-ylpyrazine (PubChem CID 59589268) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is 2-isocyano-3-propan-2-ylpyrazine.

Molecular Properties

Compound Name2-isocyano-3-propan-2-ylpyrazine
PubChem CID59589268
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name2-isocyano-3-propan-2-ylpyrazine
SMILES[C-]#[N+]c1nccnc1C(C)C
InChIInChI=1S/C8H9N3/c1-6(2)7-8(9-3)11-5-4-10-7/h4-6H,1-2H3
InChIKeyGSCYIQCMGLZLAZ-UHFFFAOYSA-N
XLogP2.15
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-3-propan-2-ylpyrazine?
The IUPAC name of 2-isocyano-3-propan-2-ylpyrazine (CID 59589268) is 2-isocyano-3-propan-2-ylpyrazine.
What is the SMILES notation for 2-isocyano-3-propan-2-ylpyrazine?
The canonical SMILES for 2-isocyano-3-propan-2-ylpyrazine is [C-]#[N+]c1nccnc1C(C)C.
What is the InChIKey of 2-isocyano-3-propan-2-ylpyrazine?
The InChIKey is GSCYIQCMGLZLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3/c1-6(2)7-8(9-3)11-5-4-10-7/h4-6H,1-2H3.
What are the key properties of 2-isocyano-3-propan-2-ylpyrazine?
2-isocyano-3-propan-2-ylpyrazine has a molecular weight of 147.18 g/mol, XLogP of 2.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-3-propan-2-ylpyrazine is sourced from PubChem (CID 59589268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).