(E)-1-isocyano-3-methylbut-1-ene

C6H9N — CID 21129354

IUPAC(E)-1-isocyano-3-methylbut-1-ene
SMILES[C-]#[N+]/C=C/C(C)C
InChIInChI=1S/C6H9N/c1-6(2)4-5-7-3/h4-6H,1-2H3/b5-4+
InChIKeyZVSHBVWZLVVTBV-SNAWJCMRSA-N
MW95.14 g/mol
LogP2.08
Rot. Bonds1

About (E)-1-isocyano-3-methylbut-1-ene

(E)-1-isocyano-3-methylbut-1-ene (PubChem CID 21129354) has the molecular formula C6H9N and a molecular weight of 95.14 g/mol. Its IUPAC name is (E)-1-isocyano-3-methylbut-1-ene.

Molecular Properties

Compound Name(E)-1-isocyano-3-methylbut-1-ene
PubChem CID21129354
Molecular FormulaC6H9N
Molecular Weight95.14 g/mol
Exact Mass95.07
IUPAC Name(E)-1-isocyano-3-methylbut-1-ene
SMILES[C-]#[N+]/C=C/C(C)C
InChIInChI=1S/C6H9N/c1-6(2)4-5-7-3/h4-6H,1-2H3/b5-4+
InChIKeyZVSHBVWZLVVTBV-SNAWJCMRSA-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 (E)-1-isocyano-3-methylbut-1-ene?
The IUPAC name of (E)-1-isocyano-3-methylbut-1-ene (CID 21129354) is (E)-1-isocyano-3-methylbut-1-ene.
What is the SMILES notation for (E)-1-isocyano-3-methylbut-1-ene?
The canonical SMILES for (E)-1-isocyano-3-methylbut-1-ene is [C-]#[N+]/C=C/C(C)C.
What is the InChIKey of (E)-1-isocyano-3-methylbut-1-ene?
The InChIKey is ZVSHBVWZLVVTBV-SNAWJCMRSA-N. The full InChI is InChI=1S/C6H9N/c1-6(2)4-5-7-3/h4-6H,1-2H3/b5-4+.
What are the key properties of (E)-1-isocyano-3-methylbut-1-ene?
(E)-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 (E)-1-isocyano-3-methylbut-1-ene is sourced from PubChem (CID 21129354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).