1-isocyano-3-methylbut-1-ene

C6H9N — CID 72507063

IUPAC1-isocyano-3-methylbut-1-ene
SMILES[C-]#[N+]C=CC(C)C
InChIInChI=1S/C6H9N/c1-6(2)4-5-7-3/h4-6H,1-2H3
InChIKeyZVSHBVWZLVVTBV-UHFFFAOYSA-N
MW95.14 g/mol
LogP2.08
Rot. Bonds1

About 1-isocyano-3-methylbut-1-ene

1-isocyano-3-methylbut-1-ene (PubChem CID 72507063) has the molecular formula C6H9N and a molecular weight of 95.14 g/mol. Its IUPAC name is 1-isocyano-3-methylbut-1-ene.

Molecular Properties

Compound Name1-isocyano-3-methylbut-1-ene
PubChem CID72507063
Molecular FormulaC6H9N
Molecular Weight95.14 g/mol
Exact Mass95.07
IUPAC Name1-isocyano-3-methylbut-1-ene
SMILES[C-]#[N+]C=CC(C)C
InChIInChI=1S/C6H9N/c1-6(2)4-5-7-3/h4-6H,1-2H3
InChIKeyZVSHBVWZLVVTBV-UHFFFAOYSA-N
XLogP2.08
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.14
LogP ≤ 52.08
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-3-methylbut-1-ene?
The IUPAC name of 1-isocyano-3-methylbut-1-ene (CID 72507063) is 1-isocyano-3-methylbut-1-ene.
What is the SMILES notation for 1-isocyano-3-methylbut-1-ene?
The canonical SMILES for 1-isocyano-3-methylbut-1-ene is [C-]#[N+]C=CC(C)C.
What is the InChIKey of 1-isocyano-3-methylbut-1-ene?
The InChIKey is ZVSHBVWZLVVTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N/c1-6(2)4-5-7-3/h4-6H,1-2H3.
What are the key properties of 1-isocyano-3-methylbut-1-ene?
1-isocyano-3-methylbut-1-ene has a molecular weight of 95.14 g/mol, XLogP of 2.08, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-3-methylbut-1-ene is sourced from PubChem (CID 72507063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).