2-amino-1-(1-benzofuran-2-yl)pent-4-yn-1-one

C13H11NO2 — CID 114737293

IUPAC2-amino-1-(1-benzofuran-2-yl)pent-4-yn-1-one
SMILESC#CCC(N)C(=O)c1cc2ccccc2o1
InChIInChI=1S/C13H11NO2/c1-2-5-10(14)13(15)12-8-9-6-3-4-7-11(9)16-12/h1,3-4,6-8,10H,5,14H2
InChIKeyPREJPEZIXBVPNF-UHFFFAOYSA-N
MW213.24 g/mol
LogP1.97
Rot. Bonds3

About 2-amino-1-(1-benzofuran-2-yl)pent-4-yn-1-one

2-amino-1-(1-benzofuran-2-yl)pent-4-yn-1-one (PubChem CID 114737293) has the molecular formula C13H11NO2 and a molecular weight of 213.24 g/mol. Its IUPAC name is 2-amino-1-(1-benzofuran-2-yl)pent-4-yn-1-one.

Molecular Properties

Compound Name2-amino-1-(1-benzofuran-2-yl)pent-4-yn-1-one
PubChem CID114737293
Molecular FormulaC13H11NO2
Molecular Weight213.24 g/mol
Exact Mass213.08
IUPAC Name2-amino-1-(1-benzofuran-2-yl)pent-4-yn-1-one
SMILESC#CCC(N)C(=O)c1cc2ccccc2o1
InChIInChI=1S/C13H11NO2/c1-2-5-10(14)13(15)12-8-9-6-3-4-7-11(9)16-12/h1,3-4,6-8,10H,5,14H2
InChIKeyPREJPEZIXBVPNF-UHFFFAOYSA-N
XLogP1.97
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-prop-2-ynyl-1-benzofuran-2-carboxamide
CID 60646228
CID 171632715
CID 171632715
1-(1-benzofuran-2-yl)-2-(prop-2-ynylamino)ethanone
CID 114736946
(2S)-1-(1-benzofuran-2-yl)-2-(ethylamino)propan-1-one
CID 171632707
3-amino-1-(1-benzofuran-2-yl)-5,5-dimethylhexan-1-one
CID 114737419
1-(1-benzofuran-2-yl)-3-phenyl-2-piperidin-1-ylpropan-1-one
CID 3530712
2-amino-1-quinolin-3-ylpent-4-yn-1-one
CID 116606523
1-benzofuran-2-yl-(5-hydroxy-1-benzofuran-2-yl)methanone
CID 58035506
1-(1-benzofuran-2-yl)ethanone
CID 15435
1-(1-benzofuran-2-yl)-2,2-dimethylpropan-1-one
CID 13148492
3-amino-1-(1-benzofuran-2-yl)propan-1-one
CID 82275110
1-benzofuran-2-carboxamide;hydrate;dihydrochloride
CID 144595737

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1-benzofuran-2-yl)pent-4-yn-1-one?
The IUPAC name of 2-amino-1-(1-benzofuran-2-yl)pent-4-yn-1-one (CID 114737293) is 2-amino-1-(1-benzofuran-2-yl)pent-4-yn-1-one.
What is the SMILES notation for 2-amino-1-(1-benzofuran-2-yl)pent-4-yn-1-one?
The canonical SMILES for 2-amino-1-(1-benzofuran-2-yl)pent-4-yn-1-one is C#CCC(N)C(=O)c1cc2ccccc2o1.
What is the InChIKey of 2-amino-1-(1-benzofuran-2-yl)pent-4-yn-1-one?
The InChIKey is PREJPEZIXBVPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2/c1-2-5-10(14)13(15)12-8-9-6-3-4-7-11(9)16-12/h1,3-4,6-8,10H,5,14H2.
What are the key properties of 2-amino-1-(1-benzofuran-2-yl)pent-4-yn-1-one?
2-amino-1-(1-benzofuran-2-yl)pent-4-yn-1-one has a molecular weight of 213.24 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(1-benzofuran-2-yl)pent-4-yn-1-one is sourced from PubChem (CID 114737293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).