2-(2,6-dimethyl-1-prop-2-ynyl-4-pyridinylidene)-2-isocyanoacetonitrile

C13H11N3 — CID 58943110

IUPAC2-(2,6-dimethyl-1-prop-2-ynyl-4-pyridinylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(C)N(CC#C)C(C)=C1
InChIInChI=1S/C13H11N3/c1-5-6-16-10(2)7-12(8-11(16)3)13(9-14)15-4/h1,7-8H,6H2,2-3H3
InChIKeyWIPHEDIXAIEXQC-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.44
Rot. Bonds1

About 2-(2,6-dimethyl-1-prop-2-ynyl-4-pyridinylidene)-2-isocyanoacetonitrile

2-(2,6-dimethyl-1-prop-2-ynyl-4-pyridinylidene)-2-isocyanoacetonitrile (PubChem CID 58943110) has the molecular formula C13H11N3 and a molecular weight of 209.25 g/mol. Its IUPAC name is 2-(2,6-dimethyl-1-prop-2-ynyl-4-pyridinylidene)-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-(2,6-dimethyl-1-prop-2-ynyl-4-pyridinylidene)-2-isocyanoacetonitrile
PubChem CID58943110
Molecular FormulaC13H11N3
Molecular Weight209.25 g/mol
Exact Mass209.10
IUPAC Name2-(2,6-dimethyl-1-prop-2-ynyl-4-pyridinylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(C)N(CC#C)C(C)=C1
InChIInChI=1S/C13H11N3/c1-5-6-16-10(2)7-12(8-11(16)3)13(9-14)15-4/h1,7-8H,6H2,2-3H3
InChIKeyWIPHEDIXAIEXQC-UHFFFAOYSA-N
XLogP2.44
TPSA31.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-1-prop-2-ynyl-4-pyridinylidene)-2-isocyanoacetonitrile?
The IUPAC name of 2-(2,6-dimethyl-1-prop-2-ynyl-4-pyridinylidene)-2-isocyanoacetonitrile (CID 58943110) is 2-(2,6-dimethyl-1-prop-2-ynyl-4-pyridinylidene)-2-isocyanoacetonitrile.
What is the SMILES notation for 2-(2,6-dimethyl-1-prop-2-ynyl-4-pyridinylidene)-2-isocyanoacetonitrile?
The canonical SMILES for 2-(2,6-dimethyl-1-prop-2-ynyl-4-pyridinylidene)-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1C=C(C)N(CC#C)C(C)=C1.
What is the InChIKey of 2-(2,6-dimethyl-1-prop-2-ynyl-4-pyridinylidene)-2-isocyanoacetonitrile?
The InChIKey is WIPHEDIXAIEXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3/c1-5-6-16-10(2)7-12(8-11(16)3)13(9-14)15-4/h1,7-8H,6H2,2-3H3.
What are the key properties of 2-(2,6-dimethyl-1-prop-2-ynyl-4-pyridinylidene)-2-isocyanoacetonitrile?
2-(2,6-dimethyl-1-prop-2-ynyl-4-pyridinylidene)-2-isocyanoacetonitrile has a molecular weight of 209.25 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-1-prop-2-ynyl-4-pyridinylidene)-2-isocyanoacetonitrile is sourced from PubChem (CID 58943110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).