1-isocyanobuta-1,3-diyne

C5HN — CID 71346345

IUPAC1-isocyanobuta-1,3-diyne
SMILES[C-]#[N+]C#CC#C
InChIInChI=1S/C5HN/c1-3-4-5-6-2/h1H
InChIKeySTBDUUJTODBNPI-UHFFFAOYSA-N
MW75.07 g/mol
LogP0.50
Rot. Bonds

About 1-isocyanobuta-1,3-diyne

1-isocyanobuta-1,3-diyne (PubChem CID 71346345) has the molecular formula C5HN and a molecular weight of 75.07 g/mol. Its IUPAC name is 1-isocyanobuta-1,3-diyne.

Molecular Properties

Compound Name1-isocyanobuta-1,3-diyne
PubChem CID71346345
Molecular FormulaC5HN
Molecular Weight75.07 g/mol
Exact Mass75.01
IUPAC Name1-isocyanobuta-1,3-diyne
SMILES[C-]#[N+]C#CC#C
InChIInChI=1S/C5HN/c1-3-4-5-6-2/h1H
InChIKeySTBDUUJTODBNPI-UHFFFAOYSA-N
XLogP0.50
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50075.07
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanobuta-1,3-diyne?
The IUPAC name of 1-isocyanobuta-1,3-diyne (CID 71346345) is 1-isocyanobuta-1,3-diyne.
What is the SMILES notation for 1-isocyanobuta-1,3-diyne?
The canonical SMILES for 1-isocyanobuta-1,3-diyne is [C-]#[N+]C#CC#C.
What is the InChIKey of 1-isocyanobuta-1,3-diyne?
The InChIKey is STBDUUJTODBNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HN/c1-3-4-5-6-2/h1H.
What are the key properties of 1-isocyanobuta-1,3-diyne?
1-isocyanobuta-1,3-diyne has a molecular weight of 75.07 g/mol, XLogP of 0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanobuta-1,3-diyne is sourced from PubChem (CID 71346345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).