1-(3,4-dihydro-2H-pyran-6-yl)-2-(prop-2-ynylamino)ethanone

C10H13NO2 — CID 102648417

IUPAC1-(3,4-dihydro-2H-pyran-6-yl)-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)C1=CCCCO1
InChIInChI=1S/C10H13NO2/c1-2-6-11-8-9(12)10-5-3-4-7-13-10/h1,5,11H,3-4,6-8H2
InChIKeyIJOSGFUJFVEVAC-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.47
Rot. Bonds4

About 1-(3,4-dihydro-2H-pyran-6-yl)-2-(prop-2-ynylamino)ethanone

1-(3,4-dihydro-2H-pyran-6-yl)-2-(prop-2-ynylamino)ethanone (PubChem CID 102648417) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-pyran-6-yl)-2-(prop-2-ynylamino)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-pyran-6-yl)-2-(prop-2-ynylamino)ethanone
PubChem CID102648417
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name1-(3,4-dihydro-2H-pyran-6-yl)-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)C1=CCCCO1
InChIInChI=1S/C10H13NO2/c1-2-6-11-8-9(12)10-5-3-4-7-13-10/h1,5,11H,3-4,6-8H2
InChIKeyIJOSGFUJFVEVAC-UHFFFAOYSA-N
XLogP0.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,4-dihydro-2H-pyran-6-yl)-2-(prop-2-ynylamino)ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-pyran-6-yl)-2-(prop-2-ynylamino)ethanone (CID 102648417) is 1-(3,4-dihydro-2H-pyran-6-yl)-2-(prop-2-ynylamino)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-pyran-6-yl)-2-(prop-2-ynylamino)ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-pyran-6-yl)-2-(prop-2-ynylamino)ethanone is C#CCNCC(=O)C1=CCCCO1.
What is the InChIKey of 1-(3,4-dihydro-2H-pyran-6-yl)-2-(prop-2-ynylamino)ethanone?
The InChIKey is IJOSGFUJFVEVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-6-11-8-9(12)10-5-3-4-7-13-10/h1,5,11H,3-4,6-8H2.
What are the key properties of 1-(3,4-dihydro-2H-pyran-6-yl)-2-(prop-2-ynylamino)ethanone?
1-(3,4-dihydro-2H-pyran-6-yl)-2-(prop-2-ynylamino)ethanone has a molecular weight of 179.22 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-pyran-6-yl)-2-(prop-2-ynylamino)ethanone is sourced from PubChem (CID 102648417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).