acetylene;prop-2-ynenitrile

C5H3N — CID 158441175

IUPACacetylene;prop-2-ynenitrile
SMILESC#C.C#CC#N
InChIInChI=1S/C3HN.C2H2/c1-2-3-4;1-2/h1H;1-2H
InChIKeyHCVGDKBWYCYHBR-UHFFFAOYSA-N
MW77.09 g/mol
LogP0.39
Rot. Bonds

About acetylene;prop-2-ynenitrile

acetylene;prop-2-ynenitrile (PubChem CID 158441175) has the molecular formula C5H3N and a molecular weight of 77.09 g/mol. Its IUPAC name is acetylene;prop-2-ynenitrile.

Molecular Properties

Compound Nameacetylene;prop-2-ynenitrile
PubChem CID158441175
Molecular FormulaC5H3N
Molecular Weight77.09 g/mol
Exact Mass77.03
IUPAC Nameacetylene;prop-2-ynenitrile
SMILESC#C.C#CC#N
InChIInChI=1S/C3HN.C2H2/c1-2-3-4;1-2/h1H;1-2H
InChIKeyHCVGDKBWYCYHBR-UHFFFAOYSA-N
XLogP0.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50077.09
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;prop-2-ynenitrile?
The IUPAC name of acetylene;prop-2-ynenitrile (CID 158441175) is acetylene;prop-2-ynenitrile.
What is the SMILES notation for acetylene;prop-2-ynenitrile?
The canonical SMILES for acetylene;prop-2-ynenitrile is C#C.C#CC#N.
What is the InChIKey of acetylene;prop-2-ynenitrile?
The InChIKey is HCVGDKBWYCYHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C3HN.C2H2/c1-2-3-4;1-2/h1H;1-2H.
What are the key properties of acetylene;prop-2-ynenitrile?
acetylene;prop-2-ynenitrile has a molecular weight of 77.09 g/mol, XLogP of 0.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;prop-2-ynenitrile is sourced from PubChem (CID 158441175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).