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

C13H13NO3 — CID 116606661

IUPAC2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pent-4-yn-1-one
SMILESC#CCC(N)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H13NO3/c1-2-3-10(14)13(15)9-4-5-11-12(8-9)17-7-6-16-11/h1,4-5,8,10H,3,6-7,14H2
InChIKeyHVZOQAYYNDNJBJ-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.99
Rot. Bonds3

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

2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pent-4-yn-1-one (PubChem CID 116606661) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pent-4-yn-1-one.

Molecular Properties

Compound Name2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pent-4-yn-1-one
PubChem CID116606661
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pent-4-yn-1-one
SMILESC#CCC(N)C(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C13H13NO3/c1-2-3-10(14)13(15)9-4-5-11-12(8-9)17-7-6-16-11/h1,4-5,8,10H,3,6-7,14H2
InChIKeyHVZOQAYYNDNJBJ-UHFFFAOYSA-N
XLogP0.99
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-one
CID 151096244
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-phenylpropan-1-one
CID 116552522
3-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutan-1-one
CID 116612294
2-bromo-2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 116863830
3-amino-4-(1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 82348771
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxybutan-1-one
CID 103453009
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
(2R)-2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-one
CID 7353989
ethyl (2S)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-oxopropanoate
CID 97035578
2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutan-1-one
CID 82254705
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dimethyl-4-oxobutanoic acid
CID 79413998
2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-one
CID 82254837

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pent-4-yn-1-one?
The IUPAC name of 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pent-4-yn-1-one (CID 116606661) is 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pent-4-yn-1-one.
What is the SMILES notation for 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pent-4-yn-1-one?
The canonical SMILES for 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pent-4-yn-1-one is C#CCC(N)C(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pent-4-yn-1-one?
The InChIKey is HVZOQAYYNDNJBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-3-10(14)13(15)9-4-5-11-12(8-9)17-7-6-16-11/h1,4-5,8,10H,3,6-7,14H2.
What are the key properties of 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pent-4-yn-1-one?
2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pent-4-yn-1-one has a molecular weight of 231.25 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pent-4-yn-1-one is sourced from PubChem (CID 116606661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).