5-isocyanopent-2-ene

C6H9N — CID 71386811

IUPAC5-isocyanopent-2-ene
SMILES[C-]#[N+]CCC=CC
InChIInChI=1S/C6H9N/c1-3-4-5-6-7-2/h3-4H,5-6H2,1H3
InChIKeyCQBFLZIAHLBATO-UHFFFAOYSA-N
MW95.14 g/mol
LogP1.87
Rot. Bonds2

About 5-isocyanopent-2-ene

5-isocyanopent-2-ene (PubChem CID 71386811) has the molecular formula C6H9N and a molecular weight of 95.14 g/mol. Its IUPAC name is 5-isocyanopent-2-ene.

Molecular Properties

Compound Name5-isocyanopent-2-ene
PubChem CID71386811
Molecular FormulaC6H9N
Molecular Weight95.14 g/mol
Exact Mass95.07
IUPAC Name5-isocyanopent-2-ene
SMILES[C-]#[N+]CCC=CC
InChIInChI=1S/C6H9N/c1-3-4-5-6-7-2/h3-4H,5-6H2,1H3
InChIKeyCQBFLZIAHLBATO-UHFFFAOYSA-N
XLogP1.87
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.14
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-isocyanopent-2-ene?
The IUPAC name of 5-isocyanopent-2-ene (CID 71386811) is 5-isocyanopent-2-ene.
What is the SMILES notation for 5-isocyanopent-2-ene?
The canonical SMILES for 5-isocyanopent-2-ene is [C-]#[N+]CCC=CC.
What is the InChIKey of 5-isocyanopent-2-ene?
The InChIKey is CQBFLZIAHLBATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N/c1-3-4-5-6-7-2/h3-4H,5-6H2,1H3.
What are the key properties of 5-isocyanopent-2-ene?
5-isocyanopent-2-ene has a molecular weight of 95.14 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyanopent-2-ene is sourced from PubChem (CID 71386811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).