2-[isocyano-(2,4,6-trimethylphenyl)methyl]pyrazine

C15H15N3 — CID 18341117

IUPAC2-[isocyano-(2,4,6-trimethylphenyl)methyl]pyrazine
SMILES[C-]#[N+]C(c1cnccn1)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H15N3/c1-10-7-11(2)14(12(3)8-10)15(16-4)13-9-17-5-6-18-13/h5-9,15H,1-3H3
InChIKeyCNBGERZWAFOSDO-UHFFFAOYSA-N
MW237.31 g/mol
LogP3.41
Rot. Bonds2

About 2-[isocyano-(2,4,6-trimethylphenyl)methyl]pyrazine

2-[isocyano-(2,4,6-trimethylphenyl)methyl]pyrazine (PubChem CID 18341117) has the molecular formula C15H15N3 and a molecular weight of 237.31 g/mol. Its IUPAC name is 2-[isocyano-(2,4,6-trimethylphenyl)methyl]pyrazine.

Molecular Properties

Compound Name2-[isocyano-(2,4,6-trimethylphenyl)methyl]pyrazine
PubChem CID18341117
Molecular FormulaC15H15N3
Molecular Weight237.31 g/mol
Exact Mass237.13
IUPAC Name2-[isocyano-(2,4,6-trimethylphenyl)methyl]pyrazine
SMILES[C-]#[N+]C(c1cnccn1)c1c(C)cc(C)cc1C
InChIInChI=1S/C15H15N3/c1-10-7-11(2)14(12(3)8-10)15(16-4)13-9-17-5-6-18-13/h5-9,15H,1-3H3
InChIKeyCNBGERZWAFOSDO-UHFFFAOYSA-N
XLogP3.41
TPSA30.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 53.41
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-(2,4,6-trimethylphenyl)methyl]pyrazine?
The IUPAC name of 2-[isocyano-(2,4,6-trimethylphenyl)methyl]pyrazine (CID 18341117) is 2-[isocyano-(2,4,6-trimethylphenyl)methyl]pyrazine.
What is the SMILES notation for 2-[isocyano-(2,4,6-trimethylphenyl)methyl]pyrazine?
The canonical SMILES for 2-[isocyano-(2,4,6-trimethylphenyl)methyl]pyrazine is [C-]#[N+]C(c1cnccn1)c1c(C)cc(C)cc1C.
What is the InChIKey of 2-[isocyano-(2,4,6-trimethylphenyl)methyl]pyrazine?
The InChIKey is CNBGERZWAFOSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3/c1-10-7-11(2)14(12(3)8-10)15(16-4)13-9-17-5-6-18-13/h5-9,15H,1-3H3.
What are the key properties of 2-[isocyano-(2,4,6-trimethylphenyl)methyl]pyrazine?
2-[isocyano-(2,4,6-trimethylphenyl)methyl]pyrazine has a molecular weight of 237.31 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[isocyano-(2,4,6-trimethylphenyl)methyl]pyrazine is sourced from PubChem (CID 18341117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).