3-isocyanatoprop-1-yne

C4H3NO — CID 22352766

IUPAC3-isocyanatoprop-1-yne
SMILESC#CCN=C=O
InChIInChI=1S/C4H3NO/c1-2-3-5-4-6/h1H,3H2
InChIKeySHPPDIBKHYVIKL-UHFFFAOYSA-N
MW81.07 g/mol
LogP-0.04
Rot. Bonds1

About 3-isocyanatoprop-1-yne

3-isocyanatoprop-1-yne (PubChem CID 22352766) has the molecular formula C4H3NO and a molecular weight of 81.07 g/mol. Its IUPAC name is 3-isocyanatoprop-1-yne.

Molecular Properties

Compound Name3-isocyanatoprop-1-yne
PubChem CID22352766
Molecular FormulaC4H3NO
Molecular Weight81.07 g/mol
Exact Mass81.02
IUPAC Name3-isocyanatoprop-1-yne
SMILESC#CCN=C=O
InChIInChI=1S/C4H3NO/c1-2-3-5-4-6/h1H,3H2
InChIKeySHPPDIBKHYVIKL-UHFFFAOYSA-N
XLogP-0.04
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50081.07
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-diisocyanatoethane;hydrazine
CID 155127889
CID 150210329
CID 150210329
isocyanatomethanol
CID 22134319
diisocyanatomethane;methanediol
CID 91356250
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
isocyanatoethane;silane
CID 174792418
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
diisocyanatomethane;isocyanic acid;methane
CID 175002046
oxo(polanylimino)methane
CID 173033131
1,1,1-trifluoro-2-isocyanatoethane
CID 10678231
isocyanatomethyl(dimethyl)silane
CID 123789634

Frequently Asked Questions

What is the IUPAC name of 3-isocyanatoprop-1-yne?
The IUPAC name of 3-isocyanatoprop-1-yne (CID 22352766) is 3-isocyanatoprop-1-yne.
What is the SMILES notation for 3-isocyanatoprop-1-yne?
The canonical SMILES for 3-isocyanatoprop-1-yne is C#CCN=C=O.
What is the InChIKey of 3-isocyanatoprop-1-yne?
The InChIKey is SHPPDIBKHYVIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3NO/c1-2-3-5-4-6/h1H,3H2.
What are the key properties of 3-isocyanatoprop-1-yne?
3-isocyanatoprop-1-yne has a molecular weight of 81.07 g/mol, XLogP of -0.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatoprop-1-yne is sourced from PubChem (CID 22352766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).