2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)-2-isocyanoacetonitrile

C13H15N3 — CID 59702699

IUPAC2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(C)N(C(C)C)C(C)=C1
InChIInChI=1S/C13H15N3/c1-9(2)16-10(3)6-12(7-11(16)4)13(8-14)15-5/h6-7,9H,1-4H3
InChIKeyPJCXAZDEAXWCQL-UHFFFAOYSA-N
MW213.28 g/mol
LogP3.21
Rot. Bonds1

About 2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)-2-isocyanoacetonitrile

2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)-2-isocyanoacetonitrile (PubChem CID 59702699) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)-2-isocyanoacetonitrile
PubChem CID59702699
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(C)N(C(C)C)C(C)=C1
InChIInChI=1S/C13H15N3/c1-9(2)16-10(3)6-12(7-11(16)4)13(8-14)15-5/h6-7,9H,1-4H3
InChIKeyPJCXAZDEAXWCQL-UHFFFAOYSA-N
XLogP3.21
TPSA31.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 53.21
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-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)-2-isocyanoacetonitrile?
The IUPAC name of 2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)-2-isocyanoacetonitrile (CID 59702699) is 2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)-2-isocyanoacetonitrile.
What is the SMILES notation for 2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)-2-isocyanoacetonitrile?
The canonical SMILES for 2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1C=C(C)N(C(C)C)C(C)=C1.
What is the InChIKey of 2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)-2-isocyanoacetonitrile?
The InChIKey is PJCXAZDEAXWCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-9(2)16-10(3)6-12(7-11(16)4)13(8-14)15-5/h6-7,9H,1-4H3.
What are the key properties of 2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)-2-isocyanoacetonitrile?
2-(2,6-dimethyl-1-propan-2-yl-4-pyridinylidene)-2-isocyanoacetonitrile has a molecular weight of 213.28 g/mol, XLogP of 3.21, 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-propan-2-yl-4-pyridinylidene)-2-isocyanoacetonitrile is sourced from PubChem (CID 59702699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).