(Z)-1-isocyano-2-methylbut-1-ene

C6H9N — CID 58591592

IUPAC(Z)-1-isocyano-2-methylbut-1-ene
SMILES[C-]#[N+]/C=C(/C)CC
InChIInChI=1S/C6H9N/c1-4-6(2)5-7-3/h5H,4H2,1-2H3/b6-5-
InChIKeyPSPVHIJYRHDZSZ-WAYWQWQTSA-N
MW95.14 g/mol
LogP2.22
Rot. Bonds1

About (Z)-1-isocyano-2-methylbut-1-ene

(Z)-1-isocyano-2-methylbut-1-ene (PubChem CID 58591592) has the molecular formula C6H9N and a molecular weight of 95.14 g/mol. Its IUPAC name is (Z)-1-isocyano-2-methylbut-1-ene.

Molecular Properties

Compound Name(Z)-1-isocyano-2-methylbut-1-ene
PubChem CID58591592
Molecular FormulaC6H9N
Molecular Weight95.14 g/mol
Exact Mass95.07
IUPAC Name(Z)-1-isocyano-2-methylbut-1-ene
SMILES[C-]#[N+]/C=C(/C)CC
InChIInChI=1S/C6H9N/c1-4-6(2)5-7-3/h5H,4H2,1-2H3/b6-5-
InChIKeyPSPVHIJYRHDZSZ-WAYWQWQTSA-N
XLogP2.22
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 ≤ 52.22
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 (Z)-1-isocyano-2-methylbut-1-ene?
The IUPAC name of (Z)-1-isocyano-2-methylbut-1-ene (CID 58591592) is (Z)-1-isocyano-2-methylbut-1-ene.
What is the SMILES notation for (Z)-1-isocyano-2-methylbut-1-ene?
The canonical SMILES for (Z)-1-isocyano-2-methylbut-1-ene is [C-]#[N+]/C=C(/C)CC.
What is the InChIKey of (Z)-1-isocyano-2-methylbut-1-ene?
The InChIKey is PSPVHIJYRHDZSZ-WAYWQWQTSA-N. The full InChI is InChI=1S/C6H9N/c1-4-6(2)5-7-3/h5H,4H2,1-2H3/b6-5-.
What are the key properties of (Z)-1-isocyano-2-methylbut-1-ene?
(Z)-1-isocyano-2-methylbut-1-ene has a molecular weight of 95.14 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-isocyano-2-methylbut-1-ene is sourced from PubChem (CID 58591592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).