3,3,3-trideuterio-1-isocyanoprop-1-yne

C4H3N — CID 101074928

IUPAC3,3,3-trideuterio-1-isocyanoprop-1-yne
SMILES[2H]C([2H])([2H])C#C[N+]#[C-]
InChIInChI=1S/C4H3N/c1-3-4-5-2/h1H3/i1D3
InChIKeyQRJFDECOKMVIKS-FIBGUPNXSA-N
MW68.09 g/mol
LogP0.89
Rot. Bonds

About 3,3,3-trideuterio-1-isocyanoprop-1-yne

3,3,3-trideuterio-1-isocyanoprop-1-yne (PubChem CID 101074928) has the molecular formula C4H3N and a molecular weight of 68.09 g/mol. Its IUPAC name is 3,3,3-trideuterio-1-isocyanoprop-1-yne.

Molecular Properties

Compound Name3,3,3-trideuterio-1-isocyanoprop-1-yne
PubChem CID101074928
Molecular FormulaC4H3N
Molecular Weight68.09 g/mol
Exact Mass68.05
IUPAC Name3,3,3-trideuterio-1-isocyanoprop-1-yne
SMILES[2H]C([2H])([2H])C#C[N+]#[C-]
InChIInChI=1S/C4H3N/c1-3-4-5-2/h1H3/i1D3
InChIKeyQRJFDECOKMVIKS-FIBGUPNXSA-N
XLogP0.89
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50068.09
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 3,3,3-trideuterio-1-isocyanoprop-1-yne?
The IUPAC name of 3,3,3-trideuterio-1-isocyanoprop-1-yne (CID 101074928) is 3,3,3-trideuterio-1-isocyanoprop-1-yne.
What is the SMILES notation for 3,3,3-trideuterio-1-isocyanoprop-1-yne?
The canonical SMILES for 3,3,3-trideuterio-1-isocyanoprop-1-yne is [2H]C([2H])([2H])C#C[N+]#[C-].
What is the InChIKey of 3,3,3-trideuterio-1-isocyanoprop-1-yne?
The InChIKey is QRJFDECOKMVIKS-FIBGUPNXSA-N. The full InChI is InChI=1S/C4H3N/c1-3-4-5-2/h1H3/i1D3.
What are the key properties of 3,3,3-trideuterio-1-isocyanoprop-1-yne?
3,3,3-trideuterio-1-isocyanoprop-1-yne has a molecular weight of 68.09 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 3,3,3-trideuterio-1-isocyanoprop-1-yne is sourced from PubChem (CID 101074928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).