2-(4-tert-butylphenyl)-3-isocyanopyrazine

C15H15N3 — CID 88858074

IUPAC2-(4-tert-butylphenyl)-3-isocyanopyrazine
SMILES[C-]#[N+]c1nccnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H15N3/c1-15(2,3)12-7-5-11(6-8-12)13-14(16-4)18-10-9-17-13/h5-10H,1-3H3
InChIKeyRSNRJNODYIHDAS-UHFFFAOYSA-N
MW237.31 g/mol
LogP3.99
Rot. Bonds1

About 2-(4-tert-butylphenyl)-3-isocyanopyrazine

2-(4-tert-butylphenyl)-3-isocyanopyrazine (PubChem CID 88858074) has the molecular formula C15H15N3 and a molecular weight of 237.31 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-isocyanopyrazine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-isocyanopyrazine
PubChem CID88858074
Molecular FormulaC15H15N3
Molecular Weight237.31 g/mol
Exact Mass237.13
IUPAC Name2-(4-tert-butylphenyl)-3-isocyanopyrazine
SMILES[C-]#[N+]c1nccnc1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H15N3/c1-15(2,3)12-7-5-11(6-8-12)13-14(16-4)18-10-9-17-13/h5-10H,1-3H3
InChIKeyRSNRJNODYIHDAS-UHFFFAOYSA-N
XLogP3.99
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 53.99
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-(4-tert-butylphenyl)-3-isocyanopyrazine?
The IUPAC name of 2-(4-tert-butylphenyl)-3-isocyanopyrazine (CID 88858074) is 2-(4-tert-butylphenyl)-3-isocyanopyrazine.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-isocyanopyrazine?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-isocyanopyrazine is [C-]#[N+]c1nccnc1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-isocyanopyrazine?
The InChIKey is RSNRJNODYIHDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3/c1-15(2,3)12-7-5-11(6-8-12)13-14(16-4)18-10-9-17-13/h5-10H,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-3-isocyanopyrazine?
2-(4-tert-butylphenyl)-3-isocyanopyrazine has a molecular weight of 237.31 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3-isocyanopyrazine is sourced from PubChem (CID 88858074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).