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

C9H11NO — CID 116589377

IUPAC1-(prop-2-ynylamino)hex-4-yn-2-one
SMILESC#CCNCC(=O)CC#CC
InChIInChI=1S/C9H11NO/c1-3-5-6-9(11)8-10-7-4-2/h2,10H,6-8H2,1H3
InChIKeyYBQMGQVQAAFMSV-UHFFFAOYSA-N
MW149.19 g/mol
LogP0.19
Rot. Bonds4

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

1-(prop-2-ynylamino)hex-4-yn-2-one (PubChem CID 116589377) has the molecular formula C9H11NO and a molecular weight of 149.19 g/mol. Its IUPAC name is 1-(prop-2-ynylamino)hex-4-yn-2-one.

Molecular Properties

Compound Name1-(prop-2-ynylamino)hex-4-yn-2-one
PubChem CID116589377
Molecular FormulaC9H11NO
Molecular Weight149.19 g/mol
Exact Mass149.08
IUPAC Name1-(prop-2-ynylamino)hex-4-yn-2-one
SMILESC#CCNCC(=O)CC#CC
InChIInChI=1S/C9H11NO/c1-3-5-6-9(11)8-10-7-4-2/h2,10H,6-8H2,1H3
InChIKeyYBQMGQVQAAFMSV-UHFFFAOYSA-N
XLogP0.19
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.19
LogP ≤ 50.19
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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Related Compounds

1-(prop-2-ynylamino)pent-4-yn-2-one
CID 116589319
1-(prop-2-ynylamino)hept-5-yn-2-one
CID 116589646
3-oxohept-5-ynal
CID 23528812
2-(prop-2-ynylamino)acetic acid
CID 88693817
1-(prop-2-ynylamino)pent-4-en-2-one
CID 116589332
2-(prop-2-ynylamino)acetic acid;hydrochloride
CID 88630833
4-methylidene-1-(prop-2-ynylamino)hexan-2-one
CID 116589640
1-(prop-2-ynylamino)undecan-2-one
CID 116589334
3,3-dimethyl-1-(prop-2-ynylamino)butan-2-one
CID 116589515
3-ethyl-1-(prop-2-ynylamino)pentan-2-one
CID 116589606
4-phenyl-1-(prop-2-ynylamino)butan-2-one
CID 116589465
1-(furan-2-yl)-3-(prop-2-ynylamino)propan-2-one
CID 116589494

Frequently Asked Questions

What is the IUPAC name of 1-(prop-2-ynylamino)hex-4-yn-2-one?
The IUPAC name of 1-(prop-2-ynylamino)hex-4-yn-2-one (CID 116589377) is 1-(prop-2-ynylamino)hex-4-yn-2-one.
What is the SMILES notation for 1-(prop-2-ynylamino)hex-4-yn-2-one?
The canonical SMILES for 1-(prop-2-ynylamino)hex-4-yn-2-one is C#CCNCC(=O)CC#CC.
What is the InChIKey of 1-(prop-2-ynylamino)hex-4-yn-2-one?
The InChIKey is YBQMGQVQAAFMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO/c1-3-5-6-9(11)8-10-7-4-2/h2,10H,6-8H2,1H3.
What are the key properties of 1-(prop-2-ynylamino)hex-4-yn-2-one?
1-(prop-2-ynylamino)hex-4-yn-2-one has a molecular weight of 149.19 g/mol, XLogP of 0.19, 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)hex-4-yn-2-one is sourced from PubChem (CID 116589377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).