6-(3,4-dimethoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile

C17H14N2O3 — CID 82099327

IUPAC6-(3,4-dimethoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile
SMILESC#CCn1c(-c2ccc(OC)c(OC)c2)ccc(C#N)c1=O
InChIInChI=1S/C17H14N2O3/c1-4-9-19-14(7-5-13(11-18)17(19)20)12-6-8-15(21-2)16(10-12)22-3/h1,5-8,10H,9H2,2-3H3
InChIKeyRLMODHFUVSWAKZ-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.04
Rot. Bonds4

About 6-(3,4-dimethoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile

6-(3,4-dimethoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile (PubChem CID 82099327) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is 6-(3,4-dimethoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(3,4-dimethoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile
PubChem CID82099327
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name6-(3,4-dimethoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile
SMILESC#CCn1c(-c2ccc(OC)c(OC)c2)ccc(C#N)c1=O
InChIInChI=1S/C17H14N2O3/c1-4-9-19-14(7-5-13(11-18)17(19)20)12-6-8-15(21-2)16(10-12)22-3/h1,5-8,10H,9H2,2-3H3
InChIKeyRLMODHFUVSWAKZ-UHFFFAOYSA-N
XLogP2.04
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.04
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-ethyl-6-(4-methoxy-3-methylphenyl)-2-oxopyridine-3-carbonitrile
CID 82517340
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile
CID 82099267
1-(2-aminoethyl)-6-(4-methoxyphenyl)-2-oxopyridine-3-carbonitrile
CID 82146449
6-(3,4-dimethylphenyl)-1-(2-hydroxyethyl)-2-oxopyridine-3-carbonitrile
CID 82099092
1-(2-hydroxyethyl)-6-(3-methoxyphenyl)-2-oxopyridine-3-carbonitrile
CID 82147126
1-(3-aminopropyl)-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile
CID 82146491
1-[2-(dimethylamino)ethyl]-6-(3,4-dimethylphenyl)-2-oxopyridine-3-carbonitrile
CID 82099097
3-amino-6-(3,4-dimethoxyphenyl)-1-ethylpyridin-2-one
CID 82467154
1-(3-cyanopropyl)-6-(3-methoxyphenyl)-2-oxopyridine-3-carbonitrile
CID 82147729
2-[3-cyano-6-(4-methoxyphenyl)-2-oxo-1-pyridinyl]acetic acid
CID 82099283
6-(4-ethylphenyl)-1-(2-methoxyethyl)-2-oxopyridine-3-carbonitrile
CID 82520500
6-(3,4-dimethylphenyl)-2-oxo-1-prop-2-enylpyridine-3-carbonitrile
CID 82099080

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile?
The IUPAC name of 6-(3,4-dimethoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile (CID 82099327) is 6-(3,4-dimethoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(3,4-dimethoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile?
The canonical SMILES for 6-(3,4-dimethoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile is C#CCn1c(-c2ccc(OC)c(OC)c2)ccc(C#N)c1=O.
What is the InChIKey of 6-(3,4-dimethoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile?
The InChIKey is RLMODHFUVSWAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-4-9-19-14(7-5-13(11-18)17(19)20)12-6-8-15(21-2)16(10-12)22-3/h1,5-8,10H,9H2,2-3H3.
What are the key properties of 6-(3,4-dimethoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile?
6-(3,4-dimethoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile has a molecular weight of 294.31 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethoxyphenyl)-2-oxo-1-prop-2-ynylpyridine-3-carbonitrile is sourced from PubChem (CID 82099327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).