1-(prop-2-ynylamino)hept-5-yn-2-one

C10H13NO — CID 116589646

IUPAC1-(prop-2-ynylamino)hept-5-yn-2-one
SMILESC#CCNCC(=O)CCC#CC
InChIInChI=1S/C10H13NO/c1-3-5-6-7-10(12)9-11-8-4-2/h2,11H,6-9H2,1H3
InChIKeyWLJZSKYSDYKWMX-UHFFFAOYSA-N
MW163.22 g/mol
LogP0.58
Rot. Bonds5

About 1-(prop-2-ynylamino)hept-5-yn-2-one

1-(prop-2-ynylamino)hept-5-yn-2-one (PubChem CID 116589646) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-(prop-2-ynylamino)hept-5-yn-2-one.

Molecular Properties

Compound Name1-(prop-2-ynylamino)hept-5-yn-2-one
PubChem CID116589646
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name1-(prop-2-ynylamino)hept-5-yn-2-one
SMILESC#CCNCC(=O)CCC#CC
InChIInChI=1S/C10H13NO/c1-3-5-6-7-10(12)9-11-8-4-2/h2,11H,6-9H2,1H3
InChIKeyWLJZSKYSDYKWMX-UHFFFAOYSA-N
XLogP0.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.58
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)hept-5-yn-2-one?
The IUPAC name of 1-(prop-2-ynylamino)hept-5-yn-2-one (CID 116589646) is 1-(prop-2-ynylamino)hept-5-yn-2-one.
What is the SMILES notation for 1-(prop-2-ynylamino)hept-5-yn-2-one?
The canonical SMILES for 1-(prop-2-ynylamino)hept-5-yn-2-one is C#CCNCC(=O)CCC#CC.
What is the InChIKey of 1-(prop-2-ynylamino)hept-5-yn-2-one?
The InChIKey is WLJZSKYSDYKWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO/c1-3-5-6-7-10(12)9-11-8-4-2/h2,11H,6-9H2,1H3.
What are the key properties of 1-(prop-2-ynylamino)hept-5-yn-2-one?
1-(prop-2-ynylamino)hept-5-yn-2-one has a molecular weight of 163.22 g/mol, XLogP of 0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(prop-2-ynylamino)hept-5-yn-2-one is sourced from PubChem (CID 116589646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).