(E)-1-isocyano-3,3-dimethylbut-1-ene

C7H11N — CID 88656938

IUPAC(E)-1-isocyano-3,3-dimethylbut-1-ene
SMILES[C-]#[N+]/C=C/C(C)(C)C
InChIInChI=1S/C7H11N/c1-7(2,3)5-6-8-4/h5-6H,1-3H3/b6-5+
InChIKeyYDSHJACSERITKI-AATRIKPKSA-N
MW109.17 g/mol
LogP2.47
Rot. Bonds

About (E)-1-isocyano-3,3-dimethylbut-1-ene

(E)-1-isocyano-3,3-dimethylbut-1-ene (PubChem CID 88656938) has the molecular formula C7H11N and a molecular weight of 109.17 g/mol. Its IUPAC name is (E)-1-isocyano-3,3-dimethylbut-1-ene.

Molecular Properties

Compound Name(E)-1-isocyano-3,3-dimethylbut-1-ene
PubChem CID88656938
Molecular FormulaC7H11N
Molecular Weight109.17 g/mol
Exact Mass109.09
IUPAC Name(E)-1-isocyano-3,3-dimethylbut-1-ene
SMILES[C-]#[N+]/C=C/C(C)(C)C
InChIInChI=1S/C7H11N/c1-7(2,3)5-6-8-4/h5-6H,1-3H3/b6-5+
InChIKeyYDSHJACSERITKI-AATRIKPKSA-N
XLogP2.47
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.17
LogP ≤ 52.47
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 (E)-1-isocyano-3,3-dimethylbut-1-ene?
The IUPAC name of (E)-1-isocyano-3,3-dimethylbut-1-ene (CID 88656938) is (E)-1-isocyano-3,3-dimethylbut-1-ene.
What is the SMILES notation for (E)-1-isocyano-3,3-dimethylbut-1-ene?
The canonical SMILES for (E)-1-isocyano-3,3-dimethylbut-1-ene is [C-]#[N+]/C=C/C(C)(C)C.
What is the InChIKey of (E)-1-isocyano-3,3-dimethylbut-1-ene?
The InChIKey is YDSHJACSERITKI-AATRIKPKSA-N. The full InChI is InChI=1S/C7H11N/c1-7(2,3)5-6-8-4/h5-6H,1-3H3/b6-5+.
What are the key properties of (E)-1-isocyano-3,3-dimethylbut-1-ene?
(E)-1-isocyano-3,3-dimethylbut-1-ene has a molecular weight of 109.17 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-isocyano-3,3-dimethylbut-1-ene is sourced from PubChem (CID 88656938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).