2-[cyanomethyl(ethyl)amino]acetonitrile

C6H9N3 — CID 23423713

IUPAC2-[cyanomethyl(ethyl)amino]acetonitrile
SMILESCCN(CC#N)CC#N
InChIInChI=1S/C6H9N3/c1-2-9(5-3-7)6-4-8/h2,5-6H2,1H3
InChIKeyANACGMSLZOYRSF-UHFFFAOYSA-N
MW123.16 g/mol
LogP0.36
Rot. Bonds3

About 2-[cyanomethyl(ethyl)amino]acetonitrile

2-[cyanomethyl(ethyl)amino]acetonitrile (PubChem CID 23423713) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is 2-[cyanomethyl(ethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl(ethyl)amino]acetonitrile
PubChem CID23423713
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC Name2-[cyanomethyl(ethyl)amino]acetonitrile
SMILESCCN(CC#N)CC#N
InChIInChI=1S/C6H9N3/c1-2-9(5-3-7)6-4-8/h2,5-6H2,1H3
InChIKeyANACGMSLZOYRSF-UHFFFAOYSA-N
XLogP0.36
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl(ethyl)amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl(ethyl)amino]acetonitrile (CID 23423713) is 2-[cyanomethyl(ethyl)amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl(ethyl)amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl(ethyl)amino]acetonitrile is CCN(CC#N)CC#N.
What is the InChIKey of 2-[cyanomethyl(ethyl)amino]acetonitrile?
The InChIKey is ANACGMSLZOYRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3/c1-2-9(5-3-7)6-4-8/h2,5-6H2,1H3.
What are the key properties of 2-[cyanomethyl(ethyl)amino]acetonitrile?
2-[cyanomethyl(ethyl)amino]acetonitrile has a molecular weight of 123.16 g/mol, XLogP of 0.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl(ethyl)amino]acetonitrile is sourced from PubChem (CID 23423713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).