6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile

C17H12N2O3 — CID 82099267

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile
SMILESC#CCn1c(-c2ccc3c(c2)OCCO3)ccc(C#N)c1=O
InChIInChI=1S/C17H12N2O3/c1-2-7-19-14(5-3-13(11-18)17(19)20)12-4-6-15-16(10-12)22-9-8-21-15/h1,3-6,10H,7-9H2
InChIKeyXWXGFVQNZNJYJP-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.79
Rot. Bonds2

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile (PubChem CID 82099267) has the molecular formula C17H12N2O3 and a molecular weight of 292.29 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile
PubChem CID82099267
Molecular FormulaC17H12N2O3
Molecular Weight292.29 g/mol
Exact Mass292.08
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile
SMILESC#CCn1c(-c2ccc3c(c2)OCCO3)ccc(C#N)c1=O
InChIInChI=1S/C17H12N2O3/c1-2-7-19-14(5-3-13(11-18)17(19)20)12-4-6-15-16(10-12)22-9-8-21-15/h1,3-6,10H,7-9H2
InChIKeyXWXGFVQNZNJYJP-UHFFFAOYSA-N
XLogP1.79
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyridine-3-carbonitrile
CID 82517528
6-(3,4-dimethoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile
CID 82099327
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carbaldehyde
CID 82517559
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-prop-2-ynylimidazol-4-amine
CID 62224700
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-prop-2-ynylpyrazine-2,3-dione
CID 163349876
6-(4-fluorophenyl)-2-oxo-1-propylpyridine-3-carbonitrile
CID 82099180
1-butyl-6-(4-fluorophenyl)-2-oxopyridine-3-carbonitrile
CID 82099181
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-2-oxopyridine-3-carboxylic acid
CID 82099838
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-fluorobenzonitrile
CID 162515176
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluorobenzonitrile
CID 172650817
1-(2-hydroxyethyl)-6-(3-methoxyphenyl)-2-oxopyridine-3-carbonitrile
CID 82147126
3-bromo-5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonitrile
CID 117002046

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile (CID 82099267) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile is C#CCn1c(-c2ccc3c(c2)OCCO3)ccc(C#N)c1=O.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile?
The InChIKey is XWXGFVQNZNJYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O3/c1-2-7-19-14(5-3-13(11-18)17(19)20)12-4-6-15-16(10-12)22-9-8-21-15/h1,3-6,10H,7-9H2.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile has a molecular weight of 292.29 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile is sourced from PubChem (CID 82099267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).