1-(prop-2-ynylamino)pent-4-yn-2-one

C8H9NO — CID 116589319

IUPAC1-(prop-2-ynylamino)pent-4-yn-2-one
SMILESC#CCNCC(=O)CC#C
InChIInChI=1S/C8H9NO/c1-3-5-8(10)7-9-6-4-2/h1-2,9H,5-7H2
InChIKeyCETJUVGBJZGFIL-UHFFFAOYSA-N
MW135.17 g/mol
LogP-0.20
Rot. Bonds4

About 1-(prop-2-ynylamino)pent-4-yn-2-one

1-(prop-2-ynylamino)pent-4-yn-2-one (PubChem CID 116589319) has the molecular formula C8H9NO and a molecular weight of 135.17 g/mol. Its IUPAC name is 1-(prop-2-ynylamino)pent-4-yn-2-one.

Molecular Properties

Compound Name1-(prop-2-ynylamino)pent-4-yn-2-one
PubChem CID116589319
Molecular FormulaC8H9NO
Molecular Weight135.17 g/mol
Exact Mass135.07
IUPAC Name1-(prop-2-ynylamino)pent-4-yn-2-one
SMILESC#CCNCC(=O)CC#C
InChIInChI=1S/C8H9NO/c1-3-5-8(10)7-9-6-4-2/h1-2,9H,5-7H2
InChIKeyCETJUVGBJZGFIL-UHFFFAOYSA-N
XLogP-0.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(prop-2-ynylamino)pent-4-yn-2-one?
The IUPAC name of 1-(prop-2-ynylamino)pent-4-yn-2-one (CID 116589319) is 1-(prop-2-ynylamino)pent-4-yn-2-one.
What is the SMILES notation for 1-(prop-2-ynylamino)pent-4-yn-2-one?
The canonical SMILES for 1-(prop-2-ynylamino)pent-4-yn-2-one is C#CCNCC(=O)CC#C.
What is the InChIKey of 1-(prop-2-ynylamino)pent-4-yn-2-one?
The InChIKey is CETJUVGBJZGFIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO/c1-3-5-8(10)7-9-6-4-2/h1-2,9H,5-7H2.
What are the key properties of 1-(prop-2-ynylamino)pent-4-yn-2-one?
1-(prop-2-ynylamino)pent-4-yn-2-one has a molecular weight of 135.17 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-2-ynylamino)pent-4-yn-2-one is sourced from PubChem (CID 116589319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).