4-Aminobut-2-ynenitrile

HCID 16005117

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Basic information

CAS: 739362-18-6
Standard SMILES: N#CC#CCN
InChIKey: BQLHZJVXMLIWMK-UHFFFAOYSA-N
Molecular formula: C4H4N2
Average molar mass: 80.09 g/mol
Monoisotopic mass: 80.03744814

Names & identifiers

Preferred name: 4-Aminobut-2-ynenitrile
IUPAC: 4-aminobut-2-ynenitrile

Names & synonyms

4-AMINOBUT-2-YNENITRILE739362-18-6DTXSID60580974RefChem:290115DTXCID10531739CHEMBL3947059SCHEMBL14085346BDBM185639AKOS006353059US9161922, Table 1, Compound 5

Database identifiers

CAS: 739362-18-6
PubChem CID: 16005117
DTXSID: DTXSID60580974
ChEMBL: CHEMBL3947059
Nikkaji: J1.910.636E

Properties

Computed structural properties

XLogP: -0.5
Topological polar surface area: 49.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 6
Formal charge: 0
Complexity: 125

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