2-amino-1-(3,4-dihydro-2H-pyran-6-yl)pent-4-yn-1-one

C10H13NO2 — CID 102648478

IUPAC2-amino-1-(3,4-dihydro-2H-pyran-6-yl)pent-4-yn-1-one
SMILESC#CCC(N)C(=O)C1=CCCCO1
InChIInChI=1S/C10H13NO2/c1-2-5-8(11)10(12)9-6-3-4-7-13-9/h1,6,8H,3-5,7,11H2
InChIKeyCHUATEZHVLSRLC-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.60
Rot. Bonds3

About 2-amino-1-(3,4-dihydro-2H-pyran-6-yl)pent-4-yn-1-one

2-amino-1-(3,4-dihydro-2H-pyran-6-yl)pent-4-yn-1-one (PubChem CID 102648478) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-amino-1-(3,4-dihydro-2H-pyran-6-yl)pent-4-yn-1-one.

Molecular Properties

Compound Name2-amino-1-(3,4-dihydro-2H-pyran-6-yl)pent-4-yn-1-one
PubChem CID102648478
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2-amino-1-(3,4-dihydro-2H-pyran-6-yl)pent-4-yn-1-one
SMILESC#CCC(N)C(=O)C1=CCCCO1
InChIInChI=1S/C10H13NO2/c1-2-5-8(11)10(12)9-6-3-4-7-13-9/h1,6,8H,3-5,7,11H2
InChIKeyCHUATEZHVLSRLC-UHFFFAOYSA-N
XLogP0.60
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,4-dihydro-2H-pyran-6-yl)pent-4-yn-1-one?
The IUPAC name of 2-amino-1-(3,4-dihydro-2H-pyran-6-yl)pent-4-yn-1-one (CID 102648478) is 2-amino-1-(3,4-dihydro-2H-pyran-6-yl)pent-4-yn-1-one.
What is the SMILES notation for 2-amino-1-(3,4-dihydro-2H-pyran-6-yl)pent-4-yn-1-one?
The canonical SMILES for 2-amino-1-(3,4-dihydro-2H-pyran-6-yl)pent-4-yn-1-one is C#CCC(N)C(=O)C1=CCCCO1.
What is the InChIKey of 2-amino-1-(3,4-dihydro-2H-pyran-6-yl)pent-4-yn-1-one?
The InChIKey is CHUATEZHVLSRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-2-5-8(11)10(12)9-6-3-4-7-13-9/h1,6,8H,3-5,7,11H2.
What are the key properties of 2-amino-1-(3,4-dihydro-2H-pyran-6-yl)pent-4-yn-1-one?
2-amino-1-(3,4-dihydro-2H-pyran-6-yl)pent-4-yn-1-one has a molecular weight of 179.22 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,4-dihydro-2H-pyran-6-yl)pent-4-yn-1-one is sourced from PubChem (CID 102648478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).