1-isocyano-2,2-dimethylpropane

C6H11N — CID 2758646

IUPAC1-isocyano-2,2-dimethylpropane
SMILES[C-]#[N+]CC(C)(C)C
InChIInChI=1S/C6H11N/c1-6(2,3)5-7-4/h5H2,1-3H3
InChIKeyXQBCCNOZAODMHL-UHFFFAOYSA-N
MW97.16 g/mol
LogP1.95
Rot. Bonds

About 1-isocyano-2,2-dimethylpropane

1-isocyano-2,2-dimethylpropane (PubChem CID 2758646) has the molecular formula C6H11N and a molecular weight of 97.16 g/mol. Its IUPAC name is 1-isocyano-2,2-dimethylpropane.

Molecular Properties

Compound Name1-isocyano-2,2-dimethylpropane
PubChem CID2758646
Molecular FormulaC6H11N
Molecular Weight97.16 g/mol
Exact Mass97.09
IUPAC Name1-isocyano-2,2-dimethylpropane
SMILES[C-]#[N+]CC(C)(C)C
InChIInChI=1S/C6H11N/c1-6(2,3)5-7-4/h5H2,1-3H3
InChIKeyXQBCCNOZAODMHL-UHFFFAOYSA-N
XLogP1.95
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.16
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 1-isocyano-2,2-dimethylpropane?
The IUPAC name of 1-isocyano-2,2-dimethylpropane (CID 2758646) is 1-isocyano-2,2-dimethylpropane.
What is the SMILES notation for 1-isocyano-2,2-dimethylpropane?
The canonical SMILES for 1-isocyano-2,2-dimethylpropane is [C-]#[N+]CC(C)(C)C.
What is the InChIKey of 1-isocyano-2,2-dimethylpropane?
The InChIKey is XQBCCNOZAODMHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N/c1-6(2,3)5-7-4/h5H2,1-3H3.
What are the key properties of 1-isocyano-2,2-dimethylpropane?
1-isocyano-2,2-dimethylpropane has a molecular weight of 97.16 g/mol, XLogP of 1.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-2,2-dimethylpropane is sourced from PubChem (CID 2758646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).