1-isocyanopenta-1,3-diyne

C6H3N — CID 58981300

IUPAC1-isocyanopenta-1,3-diyne
SMILES[C-]#[N+]C#CC#CC
InChIInChI=1S/C6H3N/c1-3-4-5-6-7-2/h1H3
InChIKeyACMQTOYTCBKHLR-UHFFFAOYSA-N
MW89.10 g/mol
LogP0.89
Rot. Bonds

About 1-isocyanopenta-1,3-diyne

1-isocyanopenta-1,3-diyne (PubChem CID 58981300) has the molecular formula C6H3N and a molecular weight of 89.10 g/mol. Its IUPAC name is 1-isocyanopenta-1,3-diyne.

Molecular Properties

Compound Name1-isocyanopenta-1,3-diyne
PubChem CID58981300
Molecular FormulaC6H3N
Molecular Weight89.10 g/mol
Exact Mass89.03
IUPAC Name1-isocyanopenta-1,3-diyne
SMILES[C-]#[N+]C#CC#CC
InChIInChI=1S/C6H3N/c1-3-4-5-6-7-2/h1H3
InChIKeyACMQTOYTCBKHLR-UHFFFAOYSA-N
XLogP0.89
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50089.10
LogP ≤ 50.89
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-isocyanopenta-1,3-diyne?
The IUPAC name of 1-isocyanopenta-1,3-diyne (CID 58981300) is 1-isocyanopenta-1,3-diyne.
What is the SMILES notation for 1-isocyanopenta-1,3-diyne?
The canonical SMILES for 1-isocyanopenta-1,3-diyne is [C-]#[N+]C#CC#CC.
What is the InChIKey of 1-isocyanopenta-1,3-diyne?
The InChIKey is ACMQTOYTCBKHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N/c1-3-4-5-6-7-2/h1H3.
What are the key properties of 1-isocyanopenta-1,3-diyne?
1-isocyanopenta-1,3-diyne has a molecular weight of 89.10 g/mol, XLogP of 0.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanopenta-1,3-diyne is sourced from PubChem (CID 58981300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).