1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-prop-2-ynylpyrazine-2,3-dione

C15H12N2O4 — CID 163349876

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-prop-2-ynylpyrazine-2,3-dione
SMILESC#CCn1ccn(-c2ccc3c(c2)OCCO3)c(=O)c1=O
InChIInChI=1S/C15H12N2O4/c1-2-5-16-6-7-17(15(19)14(16)18)11-3-4-12-13(10-11)21-9-8-20-12/h1,3-4,6-7,10H,5,8-9H2
InChIKeyHKNXRUBFBBVDFJ-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.40
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-prop-2-ynylpyrazine-2,3-dione

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-prop-2-ynylpyrazine-2,3-dione (PubChem CID 163349876) has the molecular formula C15H12N2O4 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-prop-2-ynylpyrazine-2,3-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-prop-2-ynylpyrazine-2,3-dione
PubChem CID163349876
Molecular FormulaC15H12N2O4
Molecular Weight284.27 g/mol
Exact Mass284.08
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-prop-2-ynylpyrazine-2,3-dione
SMILESC#CCn1ccn(-c2ccc3c(c2)OCCO3)c(=O)c1=O
InChIInChI=1S/C15H12N2O4/c1-2-5-16-6-7-17(15(19)14(16)18)11-3-4-12-13(10-11)21-9-8-20-12/h1,3-4,6-7,10H,5,8-9H2
InChIKeyHKNXRUBFBBVDFJ-UHFFFAOYSA-N
XLogP0.40
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-4-but-3-enylpyrazine-2,3-dione
CID 163346970
1-(1,3-benzodioxol-5-yl)-4-(cyclopentylmethyl)pyrazine-2,3-dione
CID 163346943
1-(1,3-benzodioxol-5-ylmethyl)-4-(3,5-dimethylphenyl)pyrazine-2,3-dione
CID 95917597
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-ynylimidazol-4-amine
CID 62224700
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile
CID 82099267
4-(1,3-benzodioxol-5-yl)-1H-pyrazine-2,3-dione
CID 46506801
3-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-triazole
CID 63384779
1-(1,3-benzodioxol-5-yl)-3-(3-methylbutylamino)pyrazin-2-one
CID 20941705
1-(1,3-benzodioxol-5-yl)-2-oxopyridine-3-carboxylic acid
CID 82121117
1-[3-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-3-pyridinyl]methoxymethyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-3-ethylpyridin-2-one
CID 155733820
2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazol-2-yl]sulfanylethanamine
CID 94700120
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylimidazol-4-yl]methanamine
CID 82294718

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-prop-2-ynylpyrazine-2,3-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-prop-2-ynylpyrazine-2,3-dione (CID 163349876) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-prop-2-ynylpyrazine-2,3-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-prop-2-ynylpyrazine-2,3-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-prop-2-ynylpyrazine-2,3-dione is C#CCn1ccn(-c2ccc3c(c2)OCCO3)c(=O)c1=O.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-prop-2-ynylpyrazine-2,3-dione?
The InChIKey is HKNXRUBFBBVDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O4/c1-2-5-16-6-7-17(15(19)14(16)18)11-3-4-12-13(10-11)21-9-8-20-12/h1,3-4,6-7,10H,5,8-9H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-prop-2-ynylpyrazine-2,3-dione?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-prop-2-ynylpyrazine-2,3-dione has a molecular weight of 284.27 g/mol, XLogP of 0.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-prop-2-ynylpyrazine-2,3-dione is sourced from PubChem (CID 163349876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).