Cyanoacetylene

CAS: 1070-71-9 · C3HN

2D Structure

Loading 3D structure...

CAS Registry Number

1070-71-9

SMILES

C#CC#N

InChI Key

LNDJVIYUJOJFSO-UHFFFAOYSA-N

InChI

InChI=1S/C3HN/c1-2-3-4/h1H

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	51.05 g/mol	CAS Common Chemistry
	51.047999999999995 g/mol	RDKit
	51.048 g/mol	RDKit
Density	0.82 g/cm³	CAS Common Chemistry
	0.8159 g/cm3 @ 17 °C	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/Cyanoacetylene	CAS Common Chemistry
Canonical SMILES	N#CC#C	CAS Common Chemistry
InChI	InChI=1S/C3HN/c1-2-3-4/h1H	CAS Common Chemistry
InChI Key	InChIKey=LNDJVIYUJOJFSO-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	5 °C	CAS Common Chemistry
Name	2-Propynenitrile	CAS Common Chemistry
	Cyanoacetylene	CAS Common Chemistry
Heavy Atom Count	4	RDKit
Hydrogen Bond Acceptors	1	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	0	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	23.79 Å²	RDKit
LogP	0.14318	RDKit
	0.1432	RDKit
Molar Refractivity	14.446 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.0	RDKit
Exact Mass	51.010899032 g/mol	RDKit
Boiling Point	42.5 °C @ 760 Torr	CAS Common Chemistry

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Convert

MW = 51.05 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol) Volume (mL)