3-tert-butyl-2-isocyano-4,4-dimethylpent-2-enenitrile

C12H18N2 — CID 140910312

IUPAC3-tert-butyl-2-isocyano-4,4-dimethylpent-2-enenitrile
SMILES[C-]#[N+]C(C#N)=C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H18N2/c1-11(2,3)10(12(4,5)6)9(8-13)14-7/h1-6H3
InChIKeyDXSXXIWSZHWYJL-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.78
Rot. Bonds

About 3-tert-butyl-2-isocyano-4,4-dimethylpent-2-enenitrile

3-tert-butyl-2-isocyano-4,4-dimethylpent-2-enenitrile (PubChem CID 140910312) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 3-tert-butyl-2-isocyano-4,4-dimethylpent-2-enenitrile.

Molecular Properties

Compound Name3-tert-butyl-2-isocyano-4,4-dimethylpent-2-enenitrile
PubChem CID140910312
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name3-tert-butyl-2-isocyano-4,4-dimethylpent-2-enenitrile
SMILES[C-]#[N+]C(C#N)=C(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H18N2/c1-11(2,3)10(12(4,5)6)9(8-13)14-7/h1-6H3
InChIKeyDXSXXIWSZHWYJL-UHFFFAOYSA-N
XLogP3.78
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-tert-butyl-2-isocyano-4,4-dimethylpent-2-enenitrile?
The IUPAC name of 3-tert-butyl-2-isocyano-4,4-dimethylpent-2-enenitrile (CID 140910312) is 3-tert-butyl-2-isocyano-4,4-dimethylpent-2-enenitrile.
What is the SMILES notation for 3-tert-butyl-2-isocyano-4,4-dimethylpent-2-enenitrile?
The canonical SMILES for 3-tert-butyl-2-isocyano-4,4-dimethylpent-2-enenitrile is [C-]#[N+]C(C#N)=C(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2-isocyano-4,4-dimethylpent-2-enenitrile?
The InChIKey is DXSXXIWSZHWYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-11(2,3)10(12(4,5)6)9(8-13)14-7/h1-6H3.
What are the key properties of 3-tert-butyl-2-isocyano-4,4-dimethylpent-2-enenitrile?
3-tert-butyl-2-isocyano-4,4-dimethylpent-2-enenitrile has a molecular weight of 190.29 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-isocyano-4,4-dimethylpent-2-enenitrile is sourced from PubChem (CID 140910312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).