2-isocyano-2-(1,2,6-trimethyl-4-pyridinylidene)acetonitrile

C11H11N3 — CID 58943118

IUPAC2-isocyano-2-(1,2,6-trimethyl-4-pyridinylidene)acetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(C)N(C)C(C)=C1
InChIInChI=1S/C11H11N3/c1-8-5-10(11(7-12)13-3)6-9(2)14(8)4/h5-6H,1-2,4H3
InChIKeyWBHNUMMFGQRZSH-UHFFFAOYSA-N
MW185.23 g/mol
LogP2.44
Rot. Bonds

About 2-isocyano-2-(1,2,6-trimethyl-4-pyridinylidene)acetonitrile

2-isocyano-2-(1,2,6-trimethyl-4-pyridinylidene)acetonitrile (PubChem CID 58943118) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is 2-isocyano-2-(1,2,6-trimethyl-4-pyridinylidene)acetonitrile.

Molecular Properties

Compound Name2-isocyano-2-(1,2,6-trimethyl-4-pyridinylidene)acetonitrile
PubChem CID58943118
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name2-isocyano-2-(1,2,6-trimethyl-4-pyridinylidene)acetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(C)N(C)C(C)=C1
InChIInChI=1S/C11H11N3/c1-8-5-10(11(7-12)13-3)6-9(2)14(8)4/h5-6H,1-2,4H3
InChIKeyWBHNUMMFGQRZSH-UHFFFAOYSA-N
XLogP2.44
TPSA31.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyano-2-(1,2,6-trimethyl-4-pyridinylidene)acetonitrile?
The IUPAC name of 2-isocyano-2-(1,2,6-trimethyl-4-pyridinylidene)acetonitrile (CID 58943118) is 2-isocyano-2-(1,2,6-trimethyl-4-pyridinylidene)acetonitrile.
What is the SMILES notation for 2-isocyano-2-(1,2,6-trimethyl-4-pyridinylidene)acetonitrile?
The canonical SMILES for 2-isocyano-2-(1,2,6-trimethyl-4-pyridinylidene)acetonitrile is [C-]#[N+]C(C#N)=C1C=C(C)N(C)C(C)=C1.
What is the InChIKey of 2-isocyano-2-(1,2,6-trimethyl-4-pyridinylidene)acetonitrile?
The InChIKey is WBHNUMMFGQRZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3/c1-8-5-10(11(7-12)13-3)6-9(2)14(8)4/h5-6H,1-2,4H3.
What are the key properties of 2-isocyano-2-(1,2,6-trimethyl-4-pyridinylidene)acetonitrile?
2-isocyano-2-(1,2,6-trimethyl-4-pyridinylidene)acetonitrile has a molecular weight of 185.23 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-2-(1,2,6-trimethyl-4-pyridinylidene)acetonitrile is sourced from PubChem (CID 58943118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).