2-isocyano-4-methyl-6-prop-1-en-2-yl-1,3,5-triazine

C8H8N4 — CID 58224678

IUPAC2-isocyano-4-methyl-6-prop-1-en-2-yl-1,3,5-triazine
SMILES[C-]#[N+]c1nc(C)nc(C(=C)C)n1
InChIInChI=1S/C8H8N4/c1-5(2)7-10-6(3)11-8(9-4)12-7/h1H2,2-3H3
InChIKeyGWLPRDYMMZCQIK-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.76
Rot. Bonds1

About 2-isocyano-4-methyl-6-prop-1-en-2-yl-1,3,5-triazine

2-isocyano-4-methyl-6-prop-1-en-2-yl-1,3,5-triazine (PubChem CID 58224678) has the molecular formula C8H8N4 and a molecular weight of 160.18 g/mol. Its IUPAC name is 2-isocyano-4-methyl-6-prop-1-en-2-yl-1,3,5-triazine.

Molecular Properties

Compound Name2-isocyano-4-methyl-6-prop-1-en-2-yl-1,3,5-triazine
PubChem CID58224678
Molecular FormulaC8H8N4
Molecular Weight160.18 g/mol
Exact Mass160.07
IUPAC Name2-isocyano-4-methyl-6-prop-1-en-2-yl-1,3,5-triazine
SMILES[C-]#[N+]c1nc(C)nc(C(=C)C)n1
InChIInChI=1S/C8H8N4/c1-5(2)7-10-6(3)11-8(9-4)12-7/h1H2,2-3H3
InChIKeyGWLPRDYMMZCQIK-UHFFFAOYSA-N
XLogP1.76
TPSA43.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-4-methyl-6-prop-1-en-2-yl-1,3,5-triazine?
The IUPAC name of 2-isocyano-4-methyl-6-prop-1-en-2-yl-1,3,5-triazine (CID 58224678) is 2-isocyano-4-methyl-6-prop-1-en-2-yl-1,3,5-triazine.
What is the SMILES notation for 2-isocyano-4-methyl-6-prop-1-en-2-yl-1,3,5-triazine?
The canonical SMILES for 2-isocyano-4-methyl-6-prop-1-en-2-yl-1,3,5-triazine is [C-]#[N+]c1nc(C)nc(C(=C)C)n1.
What is the InChIKey of 2-isocyano-4-methyl-6-prop-1-en-2-yl-1,3,5-triazine?
The InChIKey is GWLPRDYMMZCQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4/c1-5(2)7-10-6(3)11-8(9-4)12-7/h1H2,2-3H3.
What are the key properties of 2-isocyano-4-methyl-6-prop-1-en-2-yl-1,3,5-triazine?
2-isocyano-4-methyl-6-prop-1-en-2-yl-1,3,5-triazine has a molecular weight of 160.18 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-4-methyl-6-prop-1-en-2-yl-1,3,5-triazine is sourced from PubChem (CID 58224678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).